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Journal articles on the topic 'Potential energy surfaces Excited state chemistry Quantum chemistry'

Author: Grafiati

Published: 4 June 2021

Last updated: 11 February 2022

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1

Sárosiné Szemes, Dorottya, Tamás Keszthelyi, Mariann Papp, László Varga, and György Vankó. "Quantum-chemistry-aided ligand engineering for potential molecular switches: changing barriers to tune excited state lifetimes." Chemical Communications 56, no. 79 (2020): 11831–34. http://dx.doi.org/10.1039/d0cc04467a.

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DFT predicts the ability to tune the energy barrier between the quintet and singlet states of an iron complex, and thus the quintet lifetime, with selected substituents on the ligand; this prediction is confirmed by time-resolved spectroscopy.

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2

SHALABI, A. S., and Kh M. EID. "THE ROLE OF OXIDATION STATES IN LASER LIGHT GENERATION AND COLOR IMAGE FORMATION (II) AN AB INITIO STUDY OF FA: Hg+ AND FA: Hg++ COLOR CENTERS AT THE LOW COORDINATION (100) AND (110) SURFACES OF AgBr CRYSTAL." Journal of Theoretical and Computational Chemistry 04, no. 03 (September 2005): 883–905. http://dx.doi.org/10.1142/s0219633605001842.

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The oxidation states of mercury in F A : Hg+ and F A : Hg++ color centers at the low coordination (100) and (110) surfaces of AgBr play important roles in laser light generation and color image formation. Two simultaneous potentials at these surfaces were investigated by using quantum mechanical ab initio methods. Quantum clusters of variable sizes were embedded in the simulated Coulomb fields that closely approximate the Madelung fields of the host surfaces, and ions that were the nearest neighbors to the F A – defect site were allowed to relax to equilibrium. The calculated Stokes shifts suggest that laser light generation is sensitive to the simultaneous effects of the oxidation state of mercury, the coordination number of the surface ion, and the choice of the basis set centered on the anion vacancy. An attempt has been made to explain these effects in terms of Madelung potential, electron affinity and optical–optical conversion efficiency. All relaxed excited states of the defect-containing surfaces were deep below the lower edges of the conduction bands of the ground state defect-free surfaces, suggesting that the F A : Hg+ and F A : Hg++ centers are suitable laser defects. The dependence of the orientational destruction, recording sensitivity and exciton (energy) transfer on the oxidation state of mercury and the coordination number of the surface ion on is clarified. The Glasner–Tompkins empirical rule is generalized to include the oxidation state of the impurity cation and the coordination number of the surface ion. As far as color image formation is concerned, the supersensitizer was found to increase the sensitizing capabilities of two primary dyes in the excited states by increasing the relative yield of quantum efficiency. The Hg++ surfaces of AgBr are significantly more sensitive than the corresponding surfaces. On the basis of quasi Fermi levels, the difference in the sensitizing capabilities between the examined dyes in the excited states is determined.

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3

YANG, HUAN, KE-LI HAN, SHINKOH NANBU, GABRIEL G. BALINT-KURTI, HONG ZHANG, SEAN C. SMITH, and MARLIES HANKEL. "INITIAL ROTATIONAL QUANTUM STATE EXCITATION AND ISOTOPIC EFFECTS FOR THE O(1D)+HCl → OH+Cl (OCl+H) REACTION." Journal of Theoretical and Computational Chemistry 08, supp01 (January 2009): 1003–24. http://dx.doi.org/10.1142/s0219633609005209.

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We present reaction probabilities, branching ratios and vibrational product quantum state distributions for the reaction O (1D)+ HCl → OH+Cl (OCl+H) , Boltzmann averaged over initial rotational quantum states at a temperature of 300 K and also for the deuterium isotopic variant. The quantum scattering dynamics are performed using the potential energy surfaces for all three contributing electronic states. Comparisons are presented with results computed using only the ground electronic state potential energy surface, with results computed using only the j = 0 initial rotational state and also with results obtained using an equal weighting for the lowest 10 rotational states. Inclusion of the higher initial rotational states significantly changes the form of the reaction probability as a function of collision energy, reducing the threshold for reaction on the 1A" and 2A' excited electronic states. We found that the combined inclusion of higher initial rotational states and all three contributing electronic states is crucial for obtaining a branching ratio that is within the range and trend given by experiment from our J = 0 calculations. Isotopic effects range from tunnelling effects for the hydrogen variant and enhancement of reactivity for the production of OD on the excited electronic states.

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4

Jorfi, M., and P. Honvault. "State-to-State Quantum Dynamics Calculations of the C + OH Reaction on the Second Excited Potential Energy Surface." Journal of Physical Chemistry A 115, no. 32 (August 18, 2011): 8791–96. http://dx.doi.org/10.1021/jp202879n.

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5

Knippenberg, Stefan, Maksim Kunitski, and Andreas Dreuw. "Large Amplitude Motions in Cyclopentene and 1-Butene: Quantum Chemical Insights into the Ground- and Excited State Potential Energy Surfaces." Zeitschrift für Physikalische Chemie 225, no. 5 (May 2011): 525–39. http://dx.doi.org/10.1524/zpch.2011.0096.

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6

Dujardin, Gérald, and Sydney Leach. "The search for fluorescence and the study of radiationless transitions of electronic excited states of NH3+." Canadian Journal of Chemistry 63, no. 7 (July 1, 1985): 1386–89. http://dx.doi.org/10.1139/v85-238.

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Photoion – fluorescence photon coincidence experiments were carried out in order to detect the fluorescence of NH3+ which is expected to occur from that part of its Ã electronic state that lies below the lowest dissociation limit. Hel and Nel sources were used to produce the ions. No NH3+ fluorescence was detected and upper limits for its quantum yield under our experimental conditions are given. We show that the lifetime of the Ã state is probably very long, making it difficult to observe fluorescence. Furthermore, we argue that the molecular parameters and potential energy surfaces of the Ã and [Formula: see text] states are such that resonance limit nonradiative coupling to high rovibrational levels of the [Formula: see text] state could be an efficient process for apparent intramolecular quenching of NH3+Ã state fluorescence.

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7

Jorfi, M., and P. Honvault. "Quantum Dynamics at the State-to-State Level of the C + OH Reaction on the First Excited Potential Energy Surface†." Journal of Physical Chemistry A 114, no. 14 (April 15, 2010): 4742–47. http://dx.doi.org/10.1021/jp908963k.

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8

ZHANG, HONG, and SEAN C. SMITH. "MODEL REAL-TIME QUANTUM DYNAMICAL SIMULATIONS OF PROTON TRANSFER IN THE GREEN FLUORESCENT PROTEIN (GFP)." Journal of Theoretical and Computational Chemistry 06, no. 04 (December 2007): 789–802. http://dx.doi.org/10.1142/s0219633607003301.

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In this paper, we present the results from model real-time quantum dynamical calculations of the proton transfer in green fluorescent protein (GFP) regarding four electronic states (labeled A, A*, I, I*). A coupled-states quantum wavepacket method has been used, which involves split-operator and fast FFT algorithms. The model potential energy surfaces are based upon data derived from experimental results with some modifications. Several important processes in GFP have been simulated, which include the photo-absorption and proton transfer in the excited state, the isotope effect and the recurrence time for proton motion in the excited state. The origin of the early-time (prompt) stimulated emission is tentatively explained in terms of off-resonance excitation as well as the contribution from the fastest component for proton transfer in GFP.

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9

Novaro, Octavio, María del Alba Pacheco-Blas, and Juan Horacio Pacheco-Sánchez. "Potential Energy Surfaces for Reactions of X Metal Atoms (X = Cu, Zn, Cd, Ga, Al, Au, or Hg) with YH4 Molecules (Y = C, Si, or Ge) and Transition Probabilities at Avoided Crossings in Some Cases." Advances in Physical Chemistry 2012 (January 18, 2012): 1–17. http://dx.doi.org/10.1155/2012/720197.

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We review ab initio studies based on quantum mechanics on the most important mechanisms of reaction leading to the C–H, Si–H, and Ge–H bond breaking of methane, silane, and germane, respectively, by a metal atom in the lowest states in symmetry: X(2nd excited state, 1st excited state and ground state) + YH4 H3XYH H + XYH3 and XH + YH3. with X = Au, Zn, Cd, Hg, Al, and G, and Y = C, Si, and Ge. Important issues considered here are (a) the role that the occupation of the d-, s-, or p-shells of the metal atom plays in the interactions with a methane or silane or germane molecule, (b) the role of either singlet or doublet excited states of metals on the reaction barriers, and (c) the role of transition probabilities for different families of reacting metals with these gases, using the H–X–Y angle as a reaction coordinate. The breaking of the Y–H bond of YH4 is useful in the production of amorphous hydrogenated films, necessary in several fields of industry.

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ZHAO, MEI-YU, KE-LI HAN, GUO-ZHONG HE, and JOHN Z. H. ZHANG. "PHOTODISSOCIATION OF OZONE IN THE HARTLEY BAND: FRAGMENT ROTATIONAL QUANTUM STATE DISTRIBUTIONS." Journal of Theoretical and Computational Chemistry 03, no. 03 (September 2004): 443–49. http://dx.doi.org/10.1142/s0219633604001124.

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In this paper, we have calculated the rotational state distributions following the photodissociation of ozone in the Hartley band with total angular momentum J'=1. The calculated results are obtained by using time-dependent wave packet calculations on the Sheppard–Walker potential energy surface (PES). It is found that the physically more correct treatment with J'=1 semi-quantitatively reproduces the rotational state distributions of the CARS. Compared with the previous theoretical works, which had taken J=0 on both the ground and excited potential surface, J'=1 treatment makes the rotational distributions of the fragment closer to the experimental ones.

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YANG, YANG, RUI LIU, RENZHUO WAN, and MINGHUI YANG. "SEVEN-DIMENSIONAL QUANTUM DYNAMICS STUDY OF THE H2 + NH2 → H + NH3 REACTION ON AN INTERPOLATED POTENTIAL ENERGY SURFACE." Journal of Theoretical and Computational Chemistry 12, no. 06 (September 2013): 1350054. http://dx.doi.org/10.1142/s0219633613500545.

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Initial-state-selected time-dependent wave packet dynamics studies have been performed for the H 2 + NH 2 → H + NH 3 reaction with a seven-dimensional model on a new interpolated ab initio potential energy surface (PES). The PES is constructed using modified Shepard interpolation Scheme and contains 1967 data points with ab initio calculations carried out on UCCSD(T)/aug-cc-pVTZ level. In the seven-dimensional model, NH 2 group keeps C2v symmetry and two NH bonds are fixed at their equilibrium values. The total reaction probabilities are calculated when (1) the two reactants are initially at their ground states; (2) NH 2 bending mode is excited, and (3) H 2 is on its first vibrational excited state. The integral cross sections are also reported for these initial states with centrifugal-sudden approximation. Thermal rate constants are calculated for the temperature range of 200–2000 K and compared with the previous calculated values and available experimental data. Good agreements between theory and experiments for the rate constants at intermediate temperature are achieved on this PES.

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HARRIS, S., and S. HOLLOWAY. "THE PHOTODESORPTION OF NO FROM A Pt SURFACE." Surface Review and Letters 01, no. 04 (December 1994): 615–20. http://dx.doi.org/10.1142/s0218625x94000795.

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Time-dependent quantum wave packets have been used in a model calculation to investigate the photodesorption of an NO molecule from a Pt surface. A hot electron, generated in the substrate by an absorbed photon, may temporarily resonate in an unoccupied NO molecular orbital. If the electron spends enough time in the resonance, then on returning to the electronic ground state, the excited NO can acquire sufficient energy to desorb. The new aspect presented here is to treat the motion of the NO and that of the electron on an equal footing when calculating the photodesorption yield. We have not employed the Born-Oppenheimer approximation, but rather studied the dynamics on potential energy surfaces including both the NO-Pt and electron-Pt interactions.

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13

Wang, Lian, Song Zhang, Ye Wang, and Bing Zhang. "The geometry relaxation and photodeactivation from the S2 state of dibenzofuran studied by ultrafast spectroscopy." Zeitschrift für Physikalische Chemie 234, no. 7-9 (August 27, 2020): 1495–506. http://dx.doi.org/10.1515/zpch-2020-0010.

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AbstractDibenzofuran (DBF) has attracted much attention from scientists recently since it is applied as a photoluminescence material and pharmaceutically active compound. Since the polychlorinated derivatives are highly toxic and manifest photostability in the environment. Femtosecond transient absorption spectroscopy associated with quantum chemical calculations are employed to investigate the ultrafast excited state dynamics of dibenzofuran from the S2 state in 1,4-dioxane and ethanol, respectively. Following excitation at a wavelength of 266 nm, the S2 state is firstly populated in the Franck–Condon region and preserves the planar molecular structure of the ground state. The observed increase of the transient absorption spectra of the excited state within the first several picoseconds indicates a geometry relaxation occurring on the S2 potential energy surface. The subsequent kinetic traces of excited state absorption show that the S2 state in the adiabatic region decays to the S1 state through a fast internal conversion, followed by intersystem crossing to the T1 state with a decay time of tens and hundreds of picoseconds in ethanol and 1,4-dioxane, respectively. Finally, the deactivation processes from the S1 or T state are slow and take place on a time scale of about 20 ns.

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14

Elghobashi, Nadia, Leticia González, and Jörn Manz. "Quantum Simulations for Isotope Effects of IR + UV Laser Pulses on Symmetry and Selective Hydrogen Bond Breaking." Zeitschrift für Physikalische Chemie 217, no. 12 (December 1, 2003): 1577–96. http://dx.doi.org/10.1524/zpch.217.12.1577.20472.

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AbstractIntense few-cycle femtosecond (fs) infrared (IR) laser pulses yield dynamical symmetry breaking of oriented strong symmetric hydrogen bonds A···H···A due to nearly coherent vibrational excitation. Consequently, the system evolves with alternate stretches or compressions of the competing bonds A···H and H···A. For a specific stretch of, say, the H···A bond, an ultrashort ultraviolet (UV) laser pulse may induce a nearly instantaneous electronic excitation and/or photo-detachment by means of a Franck–Condon(FC)-type transition to a dissociative potential energy surface of the excited state. The stretched bond, H····A, will then dissociate selectively, yielding preferably the products AH+A. A minor fraction of the other products A+HA may also be formed due to competing wavepacket dispersion. The corresponding isotope effects are investigated by means of the representative laser driven molecular wavepackets which are propagated on ab initio potential energy surfaces and with ab initio dipole coupling for the model systems, FHF− versus FDF−. The resulting quantum dynamics for both systems are nearly equivalent if the driving IR laser fields are scaled with decreasing carrier frequency and amplitudes and increasing durations for the corresponding increasing masses of the isotopomers.

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15

Nakamura, Masaaki, Po-Yu Tsai, Toshio Kasai, King-Chuen Lin, Federico Palazzetti, Andrea Lombardi, and Vincenzo Aquilanti. "Dynamical, spectroscopic and computational imaging of bond breaking in photodissociation: roaming and role of conical intersections." Faraday Discussions 177 (2015): 77–98. http://dx.doi.org/10.1039/c4fd00174e.

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Recent experimental and theoretical advances in the study of the dissociation of excited molecules are revealing unexpected mechanisms, when their outcomes are tackled by combining (i) space-time ion imaging of translational features, with (ii) spectroscopic probing of rotational and vibrational distributions; crucial is the assistance of (iii) the quantum chemistry of structural investigations of rearrangements of chemical bonds, and of (iv) the simulations of molecular dynamics to follow the evolution of selective bond stretching and breaking. Here we present results of such an integrated approach to methyl formate, HCOOCH₃, the simplest of esters; the main focus is on the rotovibrationally excited CO (v = 1) product and in general on the energy distribution in the fragments. Previous laser studies of dissociation into CO and CH₃OH at a sequence of various wavelengths discovered signatures of a roaming mechanism by the late arrival of CO (v = 0) products in time-of-flight ion imaging. Subsequent detailed investigations as a function of excitation energy provided the assessment of the threshold, which opens for triple breakdown into CO and further fragments H and CH₃O, as spectroscopically characterized by ion imaging and FTIR respectively. Accompanying quantum mechanical electronic structure calculations and classical molecular dynamics simulations clarify the origin of these fragments through “roaming” pathways involving incipient radical intermediates at energies below the triple fragmentation threshold: a specific role is played by nonadiabatic transitions at a conical intersection between ground and excited states; alternative pathways focalize our attention to regions of the potential energy surfaces other than those in the neighbourhoods of saddle points along minimum energy paths: eventually this leads us to look for avenues in reaction kinetics beyond those of venerable transition state theories.

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16

Ma, Hongyu, Chengyuan Zhang, Yuzhi Song, Fengcai Ma, and Yongqing Li. "Accurate High-Level Ab Initio-Based Global Potential Energy Surface and Quantum Dynamics Calculation for the First Excited State of CH2+." Journal of Physical Chemistry A 125, no. 25 (June 17, 2021): 5490–98. http://dx.doi.org/10.1021/acs.jpca.1c02413.

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17

FANIANDARI, Suci, A. SUPARMI, and C. CARI. "ANALYTICAL SOLUTION OF SCHRÖDINGER EQUATION FOR YUKAWA POTENTIAL WITH VARIABLE MASS IN TOROIDAL COORDINATE USING SUPERSYMMETRIC QUANTUM MECHANICS." Periódico Tchê Química 17, no. 35 (July 20, 2020): 100–108. http://dx.doi.org/10.52571/ptq.v17.n35.2020.10_faniandari_pgs_100_108.pdf.

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Schrodinger equation on a toroidal coordinate was proposed in theoretical physics to get the information and the behavior of the system of particle. It was solved just recently in case of a charged scalar particle interacting with a uniform magnetic field, a uniform electric field, and a neutral charge constrained to the surface. The methodology used in the referred work was to solve the Schrodinger equation using an approach outlined in the Whittaker-Watson treatise, which deals with an infinite-dimensional eigenvalue problem and specific particular values of the applied field for eigenfunction problem. In contrast, in the quantum mechanical problem, one had an infinite-dimensional generalized eigenvalue problem. This study aimed to obtain the non-relativistic energy eigenvalue and the radial wave function of the Schrodinger equation under the influence of Yukawa potential. The Supersymmetric Quantum Mechanics (SUSY QM) method was used as a basis to tackle the primary objective of this paper to study the problem of a particle with variable mass in toroidal coordinate. The proper super potential was used to deal with the hyperbolic form of effective potential, and the energy spectra were calculated for different quantum numbers, potential depth, and potential parameters. The radial wave function equation for ground and excited state were obtained. The results showed that the increasing value of the quantum numbers caused the energy spectra of the system to increase to the highest value when the quantum number was equal to the potential parameter, which means the most effective energy value was produced, then it was decreased afterward. While the energy value did not depend on the change of the potential parameter. This property could be used to produce this equation as an application of the previous results, the Schrödinger eigenfunction was used as the starting points to solve the other equation in the same geometrical setting and potential.

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Jun, Wang, Guo Ying-Chun, Yang Xiao-Hua, Wu Sheng-Hai, Liu Yu-Yan, and Chen Yang-Qin. "Quantum Chemical Calculation of the Excited State Potential Energy Surface of H₂O^＋ Using the CASSCF Method." Acta Physico-Chimica Sinica 20, no. 08 (2004): 877–81. http://dx.doi.org/10.3866/pku.whxb20040819.

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19

TAKAYANAGI, TOSHIYUKI, MOTOYUKI SHIGA, and TETSUYA TAKETSUGU. "DEVELOPMENT OF A THREE-DIMENSIONAL AB INITIO POTENTIAL ENERGY SURFACE FOR THE He–Cl2(X) SYSTEM AND ITS APPLICATION TO SOLVATION STRUCTURES IN THE HenCl2 CLUSTERS." Journal of Theoretical and Computational Chemistry 04, no. 01 (March 2005): 197–207. http://dx.doi.org/10.1142/s0219633605001295.

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High-quality ab initio electronic structure calculations for the van der Waals interaction of He with Cl 2 in the electronic ground state have been carried out to develop a new three-dimensional potential energy surface for this system. The calculations were performed at the single and double excitation coupled-cluster level of theory with non-iterative perturbational treatment of triple excitations [CCSD(T)] with a very large basis set including an additional set of bond functions. The analytical potential surface developed were then used in the path-integral molecular dynamics calculations for the He n Cl 2 cluster, where quantum solvation structures of helium atoms in clusters were investigated. It has been found that the helium solvation structures are quite different between the electronic ground state and the electronically excited B 3Π state.

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20

Veselinova, A., M. Agúndez, J. R. Goicoechea, M. Menéndez, A. Zanchet, E. Verdasco, P. G. Jambrina, and F. J. Aoiz. "Quantum study of reaction O (3P) + H2 (v,j) → OH + H: OH formation in strongly UV-irradiated gas." Astronomy & Astrophysics 648 (April 2021): A76. http://dx.doi.org/10.1051/0004-6361/202140428.

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The reaction between atomic oxygen and molecular hydrogen is an important one in astrochemistry as it regulates the abundance of the hydroxyl radical and serves to open the chemistry of oxygen in diverse astronomical environments. However, the existence of a high activation barrier in the reaction with ground-state oxygen atoms limits its efficiency in cold gas. In this study we calculated the dependence of the reaction rate coefficient on the rotational and vibrational state of H2, and evaluated the impact on the abundance of OH in interstellar regions strongly irradiated by far-UV photons where H2 can be efficiently pumped to excited vibrational states. We used a recently calculated potential energy surface and carried out time-independent quantum mechanical scattering calculations to compute rate coefficients for the reaction O (3P) + H2 (v, j) → OH + H, with H2 in vibrational states v = 0–7 and rotational states j = 0–10. We find that the reaction becomes significantly faster with increasing vibrational quantum number of H2. However, even for high vibrational states of H2 (v = 4–5), for which the reaction is barrierless, the rate coefficient does not strictly attain the collision limit and still maintains a positive dependence with temperature. We implemented the calculated state-specific rate coefficients in the Meudon PDR code to model the Orion Bar PDR and to evaluate the impact on the abundance of the OH radical. We find the fractional abundance of OH is enhanced by up to one order of magnitude in regions of the cloud corresponding to AV = 1.3–2.3 mag, compared to the use of a thermal rate coefficient for O + H2, although the impact on the column density of OH is modest, about 60%. The calculated rate coefficients will be useful to model and interpret JWST observations of OH in strongly UV-illuminated environments.

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Tran, Lan Nguyen, and Eric Neuscamman. "Improving Excited-State Potential Energy Surfaces via Optimal Orbital Shapes." Journal of Physical Chemistry A 124, no. 40 (September 4, 2020): 8273–79. http://dx.doi.org/10.1021/acs.jpca.0c07593.

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Nishimoto, Yoshio. "DFTB/PCM Applied to Ground and Excited State Potential Energy Surfaces." Journal of Physical Chemistry A 120, no. 5 (January 27, 2016): 771–84. http://dx.doi.org/10.1021/acs.jpca.5b10732.

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Aquino, Adelia J. A., Hans Lischka, and Christof Hättig. "Excited-State Intramolecular Proton Transfer: A Survey of TDDFT and RI-CC2 Excited-State Potential Energy Surfaces." Journal of Physical Chemistry A 109, no. 14 (April 2005): 3201–8. http://dx.doi.org/10.1021/jp050288k.

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Pitonak †, M., and H. Lischka *. "Excited-state potential energy surfaces of silaethylene: a MRCI investigation." Molecular Physics 103, no. 6-8 (March 20, 2005): 855–62. http://dx.doi.org/10.1080/00268970412331333573.

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Flick, Johannes, and Prineha Narang. "Ab initio polaritonic potential-energy surfaces for excited-state nanophotonics and polaritonic chemistry." Journal of Chemical Physics 153, no. 9 (September 7, 2020): 094116. http://dx.doi.org/10.1063/5.0021033.

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Send, Robert, Dage Sundholm, Mikael P. Johansson, and Filip Pawłowski. "Excited State Potential Energy Surfaces of Polyenes and Protonated Schiff Bases." Journal of Chemical Theory and Computation 5, no. 9 (July 27, 2009): 2401–14. http://dx.doi.org/10.1021/ct900240s.

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Srnec, Martin, Shaun D. Wong, and Edward I. Solomon. "Excited state potential energy surfaces and their interactions in FeIVO active sites." Dalton Trans. 43, no. 47 (2014): 17567–77. http://dx.doi.org/10.1039/c4dt01366b.

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Yin, Ruilin, Nan Gao, Ruimeng Zhang, Dequan Wang, and Xuri Huang. "Accurate potential energy surfaces for the excited state of CF2 molecule." Chemical Physics 538 (October 2020): 110906. http://dx.doi.org/10.1016/j.chemphys.2020.110906.

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Ershova, Olga V., and Nicholas A. Besley. "Theoretical calculations of the excited state potential energy surfaces of nitric oxide." Chemical Physics Letters 513, no. 4-6 (September 2011): 179–83. http://dx.doi.org/10.1016/j.cplett.2011.07.089.

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Lu, Zhen, and Spiridoula Matsika. "High-Multiplicity Natural Orbitals in Multireference Configuration Interaction for Excited State Potential Energy Surfaces." Journal of Physical Chemistry A 117, no. 32 (May 28, 2013): 7421–30. http://dx.doi.org/10.1021/jp401444c.

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Kjær, Kasper S., Tim B. Van Driel, Tobias C. B. Harlang, Kristjan Kunnus, Elisa Biasin, Kathryn Ledbetter, Robert W. Hartsock, et al. "Finding intersections between electronic excited state potential energy surfaces with simultaneous ultrafast X-ray scattering and spectroscopy." Chemical Science 10, no. 22 (2019): 5749–60. http://dx.doi.org/10.1039/c8sc04023k.

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Hutcheson, Anders, Alexander Christian Paul, Rolf H. Myhre, Henrik Koch, and Ida‐Marie Høyvik. "Describing ground and excited state potential energy surfaces for molecular photoswitches using coupled cluster models." Journal of Computational Chemistry 42, no. 20 (May 11, 2021): 1419–29. http://dx.doi.org/10.1002/jcc.26553.

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CZUCHAJ, E., M. KROSNICKI, and H. STOLL. "Theoretical study of ground and excited state potential energy surfaces for the Ca+-H2complex." Molecular Physics 98, no. 7 (April 10, 2000): 419–27. http://dx.doi.org/10.1080/00268970009483307.

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Francisco, J. S. "Secondary dissociation pathways of ethylsilylene radical on ground and excited state potential energy surfaces." Molecular Physics 73, no. 1 (May 1991): 235–40. http://dx.doi.org/10.1080/00268979100101171.

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He, Xiaohu, Wenliang Li, Huiyan Meng, Chuanliang Li, Guqing Guo, Xuanbing Qiu, and Jilin Wei. "Quantum state-to-state study for (H−(D−),HD) collisions on two potential energy surfaces." Physical Chemistry Chemical Physics 21, no. 13 (2019): 7196–207. http://dx.doi.org/10.1039/c8cp07824f.

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Valone, Steven M., Jiabo Li, and Saryu Jindal. "Quantum-based models of charge-dependent potential energy surfaces: Three-state models." International Journal of Quantum Chemistry 108, no. 9 (2008): 1452–64. http://dx.doi.org/10.1002/qua.21659.

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Suárez, Cristina, Alfredo Aguado, and Miguel Paniagua. "Ground- and lowest excited-state MRDCI potential-energy surfaces for the collinear Li+HF reaction." Chemical Physics 178, no. 1-3 (December 1993): 357–62. http://dx.doi.org/10.1016/0301-0104(93)85074-i.

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Sobolewski, Andrzej L., and Wolfgang Domcke. "Theoretical investigation of potential energy surfaces relevant for excited-state hydrogen transfer in o-hydroxybenzaldehyde." Chemical Physics 184, no. 1-3 (June 1994): 115–24. http://dx.doi.org/10.1016/0301-0104(94)00091-3.

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Lee, Soo Y. "Determination of excited-state potential energy surfaces in the Franck-Condon region from electronic absorption spectra." Journal of Physical Chemistry 94, no. 11 (May 1990): 4420–25. http://dx.doi.org/10.1021/j100374a013.

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Zhang, Du, Degao Peng, Peng Zhang, and Weitao Yang. "Analytic gradients, geometry optimization and excited state potential energy surfaces from the particle-particle random phase approximation." Physical Chemistry Chemical Physics 17, no. 2 (2015): 1025–38. http://dx.doi.org/10.1039/c4cp04109g.

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de Oliveira, Osmair Vital, and José Maria Pires. "Quantum chemistry studies of meta-tetra(hydroxyphenyl)chlorin (mTHPC) and its isomers." Journal of Porphyrins and Phthalocyanines 18, no. 06 (June 2014): 465–70. http://dx.doi.org/10.1142/s1088424614500205.

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Quantum chemistry methods were used to study the meta-tetra(hydroxyphenyl)chlorin (mTHPC) and its isomers. The mTHPC (Foscan®) is a commercial chlorin, used in photodynamic therapy (PDT) and is classified as a second-generation drug in PDT. The present work is to obtain quantum chemistry properties which can explain the high efficiency of the mTHPC compared with its isomers (ortho and para) and other chlorins. Based in the chemical hardness and ionization potential obtained from HOMO and LUMO orbitals energy, our results show that all chlorins have similar reactivity. Moreover, all chlorins have approximately the same capacity to storage energy in the triplet excited state, with energy differences between the ground state and the triplet excited state of 1.38, 1.39 and 1.36 eV for oTHPC, mTHPC and pTHPC, respectively. The calculated UV spectra (a very important quantity which can be correlated with the photosensitizer (PS) efficiency property), shows that the present chlorins all have a peak at 622 nm. Finally, after analysis of the dipole moment differences, between the three isomers, an explanation about the greater mTHPC efficiency in PDT, was possible. Due to its greater lipophilic character, mTHPC is absorbed by tumor cells to a greater degree than oTHPC and pTHPC. Our findings are consistent with literature and can be used to help new drug design for use in PDT.

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Fletcher, Katharyn, Andreas Dreuw, and Shirin Faraji. "Potential energy surfaces and approximate kinetic model for the excited state dynamics of Pigment Yellow 101." Computational and Theoretical Chemistry 1040-1041 (July 2014): 177–85. http://dx.doi.org/10.1016/j.comptc.2014.04.003.

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Yu, Ang-Yang. "Partial Potential Energy Surfaces and Their Application to Reaction Resonances." Progress in Reaction Kinetics and Mechanism 42, no. 3 (September 2017): 300–305. http://dx.doi.org/10.3184/146867817x14954764850333.

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Feshbach resonances are not restricted to small reactive systems such as F + H2 and I + HI but can be found in many reactive systems. In this paper, the concept of the partial potential energy surface (PPES) is introduced. It is shown that the dynamic “Lake Eyring” explains very well the existence of reactive resonances in elementary chemical reactions. In particular, the PPESs of the Cl + CH3CH2Br and Cl + CH3CH2CH2Br systems, including the minimum energy path and the vibrational potential energy curves, were constructed using quantum chemistry methods. Based on the constructed PPESs, the scattering resonance states of these reactions could be examined and the resonance state lifetimes were estimated.

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Wei, Qiang, Jiyu Wang, Meiyu Zhao, Meixia Zhang, Yuzhi Song, and Peng Song. "A theoretical investigation on excited-state single or double proton transfer process for aloesaponarin I." Canadian Journal of Chemistry 96, no. 1 (January 2018): 83–88. http://dx.doi.org/10.1139/cjc-2017-0533.

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The excited-state proton transfer (ESPT) dynamical behavior of aloesaponarin I (ASI) was studied using density functional theory (DFT) and time-dependent DFT (TDDFT) methods. Our calculated vertical excitation energies based on TDDFT reproduced the experimental absorption and fluorescence spectra well [Nagaoka et al. J. Phys. Chem. B, 117, 4347 (2013)]. Two intramolecular hydrogen bonds were confirmed to be strengthened in the S1 state, which makes ESPT possible. Herein, the ESPT process is more likely to happen, along with one hydrogen bond (O1–H2⋯O3). Qualitative analyses about charge distribution further demonstrate that the ESPT process could occur because of the intramolecular charge transfer. Our constructed potential energy surfaces of both S0 and S1 states show that a single proton transfer reactive is more reasonable along with the intramolecular hydrogen bond (O1–H2⋯O3) rather than O4–H5⋯O6 in the S1 stated potential energy surface. Then, ASI-SPT* decays to the ground state with a 640 nm fluorescence; subsequently, the ASI-SPT form shows that reverse ground state single-proton transfer back to the ASI structure occurs. Particularly, dependent on relatively accurate potential energy barriers among these excited-state stable structures, we confirmed the excited-state single proton transfer process rather than using the controversial nodal plane model.

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Rocha, C. M. R. "Bridging the gap between laboratory astrophysics and quantum chemistry: The concept of potential energy surfaces." Proceedings of the International Astronomical Union 15, S350 (April 2019): 61–64. http://dx.doi.org/10.1017/s1743921319007774.

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AbstractAn exotic molecular inventory exists in space. While some species have well-known terrestrial analogs, others are very reactive and can hardly survive in the laboratory timely to allow for their characterization. With an eye toward these latter, we highlight in this contribution the role of quantum chemistry in providing astrochemically relevant data where experiment struggles. Special attention is given to the concept of molecular potential energy surfaces (PESs), a key aspect in theoretical chemical physics, and the possible dynamical attributes taken therefrom. As case studies, we outline our current efforts in obtaining global PESs of carbon clusters. It is thus hoped that, with such an active synergy between theoretical chemistry and state-of-the-art experimental/observational techniques (the pillars to the modern laboratory astrophysics), scientists may gather the required knowledge to explain the origins, abundances and the driving force toward molecular complexity in the Universe.

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Banichevich, Antonio, Sigrid D. Peyerimhoff, and Friedrich Grein. "Potential energy surfaces of ozone in its ground state and in the lowest-lying eight excited states." Chemical Physics 178, no. 1-3 (December 1993): 155–88. http://dx.doi.org/10.1016/0301-0104(93)85059-h.

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Sellers, Diane G., Amanda A. Button, Justin N. Nasca, Guy E. Wolfe, Saurabh Chauhan, and David F. Watson. "Excited-State Charge Transfer within Covalently Linked Quantum Dot Heterostructures." Journal of Physical Chemistry C 119, no. 49 (December 2015): 27737–48. http://dx.doi.org/10.1021/acs.jpcc.5b07504.

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Tokizaki, Chihiro, Takahiko Yoshida, and Toshiyuki Takayanagi. "Quantum transition state dynamics of the cyclooctatetraene unimolecular reaction on ab initio potential energy surfaces." Chemical Physics 469-470 (May 2016): 97–104. http://dx.doi.org/10.1016/j.chemphys.2016.02.005.

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Gorinchoy, Natalia, Iolanta Balan, Victor Polinger, and Isaak Bersuker. "Pseudo Jahn-Teller Origin of the Proton-transfer Energy Barrier in the Hydrogen-bonded [FHF]-System." Chemistry Journal of Moldova 16, no. 1 (June 2021): 115–20. http://dx.doi.org/10.19261/cjm.2021.834.

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The results of ab initio calculations of the adiabatic potential energy surfaces for the proton-bound [FHF]- system at different F-F distances have been rationalized in the framework of the vibronic theory. It is shown that the instability of the symmetric D∞h structure at increased F∙∙∙F distances and the proton displacement to one of the fluorine atoms is due to the pseudo Jahn–Teller mixing of the ground 1Σg electronic state with the lowest excited state of 1Σu symmetry through the asymmetric σu vibrational mode.

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DUDLEY, TIMOTHY J., and MARK R. HOFFMANN. "Theoretical study of the ground and first excited singlet state potential energy surfaces of disulphur monoxide (S2O)." Molecular Physics 101, no. 9 (May 10, 2003): 1303–10. http://dx.doi.org/10.1080/0026897031000075660.

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