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Relevant bibliographies by topics / Potential energy surfaces Excited state chemistry Quantum chemistry

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Academic literature 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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Journal articles on the topic "Potential energy surfaces Excited state chemistry Quantum chemistry"

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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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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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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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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Dissertations / Theses on the topic "Potential energy surfaces Excited state chemistry Quantum chemistry"

1

Stedl, Todd Robert. "Computational investigations of the dynamics of chlorine dioxide /." Thesis, Connect to this title online; UW restricted, 2003. http://hdl.handle.net/1773/8497.

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Kinal, Armagan. "Theoretical Investigation Of Unimolecular Reactions Of Cyclic C5h6 Compounds By Ab Initio Quantum Chemical Methods." Phd thesis, METU, 2004. http://etd.lib.metu.edu.tr/upload/12605124/index.pdf.

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Thermodynamic stabilities of eighteen cyclic C5H6 isomers were explored computationally both on singlet and triplet state potential energy surfaces (PES). All isomers have singlet ground states except for bicyclo[2.1.0]pent-5-ylidene (B5) having no stable geometry on the singlet C5H6 PES. Cyclopenta-1,3-diene (M1) is the most stable cyclic C5H6 isomer while cyclopent-1,4-diylidene is the least stable one among all. Cyclopenta-1,2-diene (M2) and cyclopentyne (M3) have biradical characters of 46.9 and 21.5%, respectively. Seven unimolecular isomerization reactions occurring among several of these molecules were investigated by DFT and ab initio methods. The conversion of bicyclo[2.1.0]pent-2-ene (B1) and tricyclo[2.1.0.02,5]-pentane (T1) into 1,3-cyclopentadiene (M1) are shown to be concerted processes whose reaction paths pass through TSs with a high degree of biradical character. The reaction enthalpies (DH0) are predicted to be -47.7 kcal/mol for B1 and -63.8 kcal/mol for T1 at UB3LYP/6-31G(d) level. The activation enthalpy (DH0¹
) for the ring opening of B1 was calculated by the CR-CCSD(T) method to be 25.2 kcal/mol, in good agreement with experiment. Furthermore, the DH0¹
for the ring opening of T1 was obtained by the CR-CCSD(T) method to be 48.2 kcal/mol. The self-conversion of M1 via 1,5-hydrogen shift is a facile and concerted reaction with aromatic TS. The DH0¹
estimations of B3LYP and CC methods are 25.24 and 28.78 kcal/mol, respectively. For 1,2-hydrogen shift reactions of cyclopent-3-enylidene (M4) and cyclopenten-2-ylidene (M5), the single point CC calculations predicted the DH0¹
values of 3.13 and 10.12 kcal/mol, as well as, the DH0 values of -71.28 and -64.05 kcal/mol, respectively. The reason of M5 being more stable than M4 is due to the conjugation of the carbene carbon and the double bond in M5. The reaction path of cyclobutylidene methylene to cyclopentyne rearrangement is found to be rather shallow. The DH0¹
and DH0 values predicted by the RCCSD(T) method to be 3.65 and -5.72 kcal/mol, respectively. Finally, triplet state isomerization of bicyclo[2.1.0]pent-5-ylidene to cyclopenta-1,2-diene, as well as, its parent reaction, cyclopropylidene to 1,2-propadiene were investigated at several levels of theory including DFT, CASSCF and CC methods. The UCCSD(T) method estimated a moderate barrier whose value is 8.12 kcal/mol for the isomerization of 3B5 with the reaction enthalpy of -44.63 kcal/mol.

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3

Saeh, Jamal Carlos. "The performance of the non-iterative and iterative triples corrected EOMIP-CCSD in characterizing stationary points of excited state potential energy surfaces." Thesis, 2002. http://wwwlib.umi.com/cr/utexas/fullcit?p3085057.

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Books on the topic "Potential energy surfaces Excited state chemistry Quantum chemistry"

1

Potential energy surfaces: Molecular structure and reaction dynamics. London: Taylor & Francis, 1985.

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Book chapters on the topic "Potential energy surfaces Excited state chemistry Quantum chemistry"

1

Ermler, Walter C., Bruce J. Rosenberg, and Isaiah Shavitt. "Ab Initio SCF and CI Studies on the Ground State of the Water Molecule. III. Vibrational Analysis of Potential Energy and Property Surfaces." In Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules, 171–215. Dordrecht: Springer Netherlands, 1985. http://dx.doi.org/10.1007/978-94-009-5474-8_7.

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2

Chattopadhyay, Sudip, Dola Pahari, Uttam Mahapatra, and Debashis Mukherjee. "Computation of Excited State Potential Energy Surfaces via Linear Response Theories Based on State Specific Multi-Reference Coupled Electron-Pair Approximation Like Methods." In Computational Chemistry: Reviews of Current Trends, 121–51. WORLD SCIENTIFIC, 2005. http://dx.doi.org/10.1142/9789812701305_0004.

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3

Autschbach, Jochen. "Hydrogen-like Atoms." In Quantum Theory for Chemical Applications, 328–39. Oxford University Press, 2020. http://dx.doi.org/10.1093/oso/9780190920807.003.0017.

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This chapter shows how the electronic Schrodinger equation (SE) is solved for a hydrogen-like atom, i.e. an electron moving in the field of a fixed point-like nucleus with charge number Z. The hydrogen atom corresponds to Z = 1. The potential in atomic units is –Z/r, with r being the distance of the electron from the nucleus. The SE is not separable in Cartesian coordinates, but in spherical polar coordinates it separates into a radial equation and an angular momentum equation. The bound states have a total energy of –Z2/(2n2), with n = nr + ℓ being the principal quantum number (q.n.), ℓ = 0,1,2,… the angular momentum q.n., and nr = 1,2,3,… being a radial q.n. Each state for a given ℓ is 2ℓ+1-fold degenerate, with the components labelled by the projection q.n. mℓ. The wavefunctions for mℓ ≠ 0 are complex, but real linear combinations can be formed. This gives the atomic orbitals known from general and organic chemistry. Different ways of visualizing the real wavefunctions are discussed, e.g. as iso-surfaces.

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