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Journal articles on the topic 'Molecular orbital'

Author: Grafiati

Published: 4 June 2021

Last updated: 25 July 2025

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1

Murata, Ryo, Zhe Wang, and Manabu Abe. "Singly Occupied Molecular Orbital−Highest Occupied Molecular Orbital (SOMO−HOMO) Conversion." Australian Journal of Chemistry 74, no. 12 (2021): 827. http://dx.doi.org/10.1071/ch21186.

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Singly occupied molecular orbital−highest occupied molecular orbital (SOMO−HOMO) conversion (inversion), SHC, is a phenomenon in which the SOMO is lower in energy than the doubly occupied molecular orbitals (DOMO, HOMO). A non-Aufbau electronic structure leads to unique properties such as a switch in bond dissociation energy and the generation of high-spin species on one-electron oxidation. In addition, the pronounced photostability of these species has been reported recently for application in organic light-emitting devices. In this review article, we summarise the chemistry of SOMO−HOMO conv

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2

Wolfe, Saul, Zheng Shi, C. E. Brion, et al. "Electron momentum spectroscopy of the frontier electrons of DABCO does not support an sp3 hybrid lone-pair description." Canadian Journal of Chemistry 80, no. 3 (2002): 222–27. http://dx.doi.org/10.1139/v01-201.

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The highest occupied molecular orbital (HOMO) and next-highest occupied molecular orbital (NHOMO) valence orbital electron density distributions of 1,4-diazabicyclo[2.2.2]octane (DABCO) have been investigated by electron momentum spectroscopy, a technique that probes the orbital-like nature of valence (frontier) electron transfer out of a molecule. The experimental results are compared to a range of 6-311++G** calculations to assess the relative merits of three different orbital models that have commonly been used in chemistry. The delocalized (correlated) canonical KohnSham orbitals calculat

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3

Deng, Jia, Andrew T. B. Gilbert, and Peter M. W. Gill. "Diagnostics of molecular orbital quality." Canadian Journal of Chemistry 88, no. 8 (2010): 754–58. http://dx.doi.org/10.1139/v10-039.

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We discuss several measures of the quality of a molecular orbital. Each requires only that the orbital be associated with a well-defined Fock operator and is thus applicable to both Hartree–Fock and density functional orbitals. One of the measures, the γ diagnostic, ranges from γ = 0 (perfect) to γ = π/2 (poor) and is conceptually simple. We illustrate its usefulness by applying it to a number of small atoms and ions.

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4

Braga, Letícia S., Daniel H. S. Leal, Kamil Kuca, and Teodorico C. Ramalho. "Perspectives on the Role of the Frontier Effective-for-Reaction Molecular Orbital (FERMO) in the Study of Chemical Reactivity: An Updated Review." Current Organic Chemistry 24, no. 3 (2020): 314–31. http://dx.doi.org/10.2174/1385272824666200204121044.

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Molecular orbitals are critical in the rationalization of several chemical reactions. Thus, the frontier molecular orbital theory, proposed by Fukui&#039;s group, postulated the importance of the Highest Occupied Molecular Orbital (HOMO) and the Lowest Unoccupied Molecular Orbital (LUMO) for chemical reactions. It should be kept in mind, however, that there are limitations of this theory and new perspectives about the chemical reactivity have recently been arisen based on composition and location of other frontier molecular orbitals. In this review, we have reported the development and the

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5

Kitou, Shunsuke, Yuto Hosogi, Ryo Kitaura, Toshio Naito, Toshikazu Nakamura, and Hiroshi Sawa. "Direct Observation of Molecular Orbitals Using Synchrotron X-ray Diffraction." Crystals 10, no. 11 (2020): 998. http://dx.doi.org/10.3390/cryst10110998.

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The physical properties of molecular crystals are governed by the frontier orbitals of molecules. A molecular orbital, which is formed by superposing the atomic orbitals of constituent elements, has complicated degrees of freedom in the crystal because of the influence of electron correlation and crystal field. Therefore, in general, it is difficult to experimentally observe the whole picture of a frontier orbital. Here, we introduce a new method called “core differential Fourier synthesis” (CDFS) using synchrotron X-ray diffraction to observe the valence electron density in materials. By obse

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6

IWATA, SUEHIRO. "LOCALLY PROJECTED MOLECULAR ORBITAL THEORY FOR MOLECULAR INTERACTION WITH A HIGH-SPIN OPEN-SHELL MOLECULE." Journal of Theoretical and Computational Chemistry 05, no. 04 (2006): 819–33. http://dx.doi.org/10.1142/s0219633606002696.

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Locally projected molecular orbital method for molecular interactions is extended to a cluster consisting of a high-spin open-shell molecule and many closed-shell molecules. While deriving the equations, the Hartee–Fock–Roothaan equation without the orthonormal condition is obtained. The stationary conditions for molecular orbitals are expressed in a form of a generalized Brillouin condition. To obtain the molecular orbital coefficient matrix, which satisfies the stationary condition, a single Fock operator form is presented. For the locally projected molecular orbitals for the open-shell clus

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7

Inadomi, Yuichi, Tatsuya Nakano, Kazuo Kitaura, and Umpei Nagashima. "Definition of molecular orbitals in fragment molecular orbital method." Chemical Physics Letters 364, no. 1-2 (2002): 139–43. http://dx.doi.org/10.1016/s0009-2614(02)01291-5.

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8

Tsuneyuki, Shinji, Tomoki Kobori, Kazuto Akagi, Keitaro Sodeyama, Kiyoyuki Terakura, and Hidetoshi Fukuyama. "Molecular orbital calculation of biomolecules with fragment molecular orbitals." Chemical Physics Letters 476, no. 1-3 (2009): 104–8. http://dx.doi.org/10.1016/j.cplett.2009.05.069.

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9

Wang, Feng, Frank P. Larkins, M.J. Brunger, Marek Michalewicz, and David Alan Winkler. "Core molecular orbital contribution to N2O isomerization as studied using theoretical electron momentum spectroscopy." Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy 57, no. 1 (2001): 9–15. https://doi.org/10.1016/S1386-1425(00)00335-8.

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Core molecular orbital contribution to the electronic structure of N2O isomers has been studied using quantum mechanical density functional theory combined with a plane wave impulse approximation method. Momentum distributions of wave functions for inner shell molecular orbitals of the linear NNO, cyclic and linear NON isomers of N2O are calculated through the (e, 2e) differential cross sections in momentum space. This is possible because this momentum distribution is directly proportional to the modulus squared of the momentum space wave function for the molecular orbital in question. While t

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10

Ren, Zhongxue, Yan Yang, Yalei Zhu, Xiaolei Zan, Jing Zhao, and Zengxiu Zhao. "Three-dimensional tomographic imaging of CO molecular orbitals reveals multi-electron effects." Journal of Physics B: Atomic, Molecular and Optical Physics 54, no. 18 (2021): 185601. http://dx.doi.org/10.1088/1361-6455/ac2e4b.

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Abstract According to the asymmetric molecular orbital reconstruction algorithm, which divides orbital into gerade and ungerade components and which does not depend on the unidirectional recollisional condition, we obtain the two-dimensional highest occupied molecular orbital (HOMO) of CO based on the directly calculated transition dipole moment and the harmonic spectra calculated by the Lewenstein model, respectively, which is the three-dimensional (3D) HOMO projected onto the plane perpendicular to the laser propagation direction. In order to retrieve the full orbital function, a 3D molecula

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11

Harvey, Pierre D., Peter Johnston та Neil J. Coville. "Electron inductive perturbation(s) of heteronuclear metal–metal bonds. Isocyanide and indenyl derivatives of the mixed metal dimers [(η5–C5H5)Fe(CO)2Re(CO)5] and [MnRe(CO)10]". Canadian Journal of Chemistry 72, № 10 (1994): 2176–82. http://dx.doi.org/10.1139/v94-276.

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The properties of the heteronuclear metal–metal bonds in the unbridged [η5–C5H5)Fe(CO)2Re(CO)5−n(CNR)n] and [(η5–C9H7)Fe(CO)2Re(CO)5−n(CNR)n complexes (n = 0, 1, 2; R = tert-butyl (tBu) and 2,6-dimethylphenyl (Xy)) and the two equatorially substituted isomers of [MnRe(CO)8(CN-tBu)2] have been investigated theoretically by Extended Hückel Molecular Orbital calculations (EHMO) and experimentally by UV–visible spectroscopy, electrochemistry, and by microRaman or FT-Raman spectroscopy. The expected dσ* orbital is the lowest unoccupied molecular orbital (LUMO), mainly fabricated by interactions of

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12

Xu, Cai Xia, Zhi Ping Huang, Qi Ping Fan, Wen Yu Zhang, Hong Yi Wu, and Lei Zhou. "Molecular Orbitals and the Wave Equation." Advanced Materials Research 798-799 (September 2013): 75–78. http://dx.doi.org/10.4028/www.scientific.net/amr.798-799.75.

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A molecular orbital is the wave function for the electron, and it extends over the entire molecule. When considering the possible reactions of a molecule, molecular orbitals are required to be known. This paper gives insight into the nature of molecular orbitals and nodal plane, also explain why certain atomic orbitals “missing” in molecular orbitals.

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13

KIMURA, MASAAKI, and NAOYA FURUTACHI. "MOLECULAR STATES AND MOLECULAR ORBITALS IN N ≠ Zsd-SHELL NUCLEI." Modern Physics Letters A 25, no. 21n23 (2010): 1838–41. http://dx.doi.org/10.1142/s0217732310000447.

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The α-clustering and molecular-orbitals of 22 Ne and 22 Mg are investigated based on antisymmetrized molecular dynamics. The observed candidates for the α cluster states are understood as the molecular-orbital states and α + 18 O di-nuclei states. The molecular-orbitals in neutron-rich F isotopes are predicted and the drastic reduction of their excitation energy toward the neutron-drip line is discussed.

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14

Schäffer, Claus E., Christian Anthon, and Jesper Bendix. "Bridging Kohn - Sham DFT and the Angular Overlap Model. Ligand-Field Parameters and Bond Covalencies in Tetrahedral Complexes." Australian Journal of Chemistry 62, no. 10 (2009): 1271. http://dx.doi.org/10.1071/ch09335.

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Kohn–Sham density functional theory (DFT), constrained by the average-of-configuration computations, allows the valence shell of regular tetrahedral chlorido complexes of a complete series of 3d transition metal ions to be orbitally compared. The concept of classificational parentage provides a handle on the discussion of the energetic ordering of all the valence orbitals and illuminates an almost identical ordering for all the systems. Only the participation of the metal 4s orbital in bonding causes a few minor fluctuations. The partially filled ‘3d’ molecular orbitals sit in an energy window

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15

Zeyrek, C. Tugrul. "Importance of Orbital Complementarity in Spin Coupling through Two Different Bridging Groups in Dicopper(II) Complexes of Endogenous Alkoxo Bridging Ligand with Exogenous Carboxylate: Ab-initio and Semi-Empirical Calculations." Zeitschrift für Naturforschung A 62, no. 7-8 (2007): 409–16. http://dx.doi.org/10.1515/zna-2007-7-810.

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The influence of overlap interactions between the bridging ligands and the metal d orbitals on the super-exchange coupling constant are studied by means of ab-initio restricted Hartree-Fock molecular orbital calculations. The interaction between the magnetic d orbitals and the HOMOs of the carboxylate oxygen atoms are investigated in homologous asymmetrically dibridged dicopper(II) complexes which have significantly different - 2J values (the energy separation between the spin-triplet and spin-singlet states). In order to determine the nature of the fronter orbitals, extended Hückel molecular

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16

Akagi, Hiroshi, Tomohito Otobe, and Ryuji Itakura. "Deformation of an inner valence molecular orbital in ethanol by an intense laser field." Science Advances 5, no. 5 (2019): eaaw1885. http://dx.doi.org/10.1126/sciadv.aaw1885.

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Valence molecular orbitals play a crucial role in chemical reactions. Here, we reveal that an intense laser field deforms an inner valence orbital (10a′) in the ethanol molecule. We measure the recoil-frame photoelectron angular distribution (RFPAD), which corresponds to the orientation dependence of the ionization probability of the orbital, using photoelectron-photoion coincidence momentum imaging with a circularly polarized laser pulse. Ab initio simulations show that the orbital deformation depends strongly on the laser field direction and that the measured RFPAD cannot be reproduced witho

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17

AUGSTEIN, B. B., and C. FIGUEIRA DE MORISSON FARIA. "HIGH-ORDER HARMONIC GENERATION IN DIATOMIC MOLECULES: QUANTUM INTERFERENCE, NODAL STRUCTURES AND MULTIPLE ORBITALS." Modern Physics Letters B 26, no. 02 (2012): 1130002. http://dx.doi.org/10.1142/s021798491130002x.

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We present a summarizing account of a series of investigations of high-order harmonic generation (HHG) in diatomic molecules beyond the single-active electron and single-active orbital approximation. In these investigations, we include not only the highest occupied molecular orbital (HOMO), but also the lower lying orbitals and the lowest unoccupied molecular orbital (LUMO) in modified versions of the strong-field approximation. We employ perturbation theory around the HOMO, multielectron wavefunctions and initial coherent superpositions of the HOMO and LUMO. The imprints of multiple orbitals,

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18

Lee, Michael S., and Martin Head-Gordon. "Extracting polarized atomic orbitals from molecular orbital calculations." International Journal of Quantum Chemistry 76, no. 2 (2000): 169–84. http://dx.doi.org/10.1002/(sici)1097-461x(2000)76:2<169::aid-qua7>3.0.co;2-g.

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19

Sekino, Hideo, Yasuo Sengoku, Shinichiro Sugiki, and Noriyuki Kurita. "Molecular orbital analysis based on fragment molecular orbital scheme." Chemical Physics Letters 378, no. 5-6 (2003): 589–97. http://dx.doi.org/10.1016/s0009-2614(03)01332-0.

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20

Masan, Samuel E. P. P., Fitri N. Febriana, Andi H. Zaidan, Ira Puspitasari, and Febdian Rusydi. "Evaluation of the Electronic Structure Resulting from ab-initio Calculations on Simple Molecules Using the Molecular Orbital Theory." Jurnal Penelitian Pendidikan IPA 7, no. 1 (2021): 107. http://dx.doi.org/10.29303/jppipa.v7i1.545.

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Hartree Fock (HF) and Density Functional Theory (DFT) have been commonly used to model chemical problems. This study uses the Molecular Orbital Theory (MOT) to evaluate the electronic structure of five diatomic molecules generated by HF and DFT calculations. The evaluation provides an explanation of how the orbitals of a molecule come to be and how this affects the calculation of the physical quantities of the molecule. The evaluation is obtained after comparing the orbital wave functions calculated by MOT, HF, and DFT. This study found that the nature of the Highest Occupied Molecular Orbital

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21

Ebisawa, Shuichi, Masatoshi Hasebe, Takuro Tsutsumi, Takao Tsuneda, and Tetsuya Taketsugu. "Natural reaction orbitals for characterizing electron transfer responsive to nuclear coordinate displacement." Physical Chemistry Chemical Physics 24, no. 6 (2022): 3532–45. http://dx.doi.org/10.1039/d1cp04491e.

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22

Sierda, E., X. Huang, D. I. Badrtdinov, et al. "Quantum simulator to emulate lower-dimensional molecular structure." Science 380, no. 6649 (2023): 1048–52. http://dx.doi.org/10.1126/science.adf2685.

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Bottom-up quantum simulators have been developed to quantify the role of various interactions, dimensionality, and structure in creating electronic states of matter. Here, we demonstrated a solid-state quantum simulator emulating molecular orbitals, based solely on positioning individual cesium atoms on an indium antimonide surface. Using scanning tunneling microscopy and spectroscopy, combined with ab initio calculations, we showed that artificial atoms could be made from localized states created from patterned cesium rings. These artificial atoms served as building blocks to realize artifici

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23

Nicholson, R. J. F., I. E. McCarthy, and M. J. Brunger. "A Procedure to Determine Dyson Orbitals from Electron Momentum Spectroscopy: Application to 1,2-Propadiene, 1,3-Butadiene, Cyclopropane and [1.1.1]Propellane." Australian Journal of Physics 51, no. 4 (1998): 691. http://dx.doi.org/10.1071/p97065.

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We employ a numerical inverse method of extracting the target-ion overlap, or normalised Dyson orbital, directly from experimental electron momentum spectroscopy data by using a quantum- mechanically constrained statistical fitting procedure. This method is used in conjunction with the previously verified, for molecular targets, plane wave impulse approximation (PWIA) reaction model. The present procedure was applied to previously measured momentum distributions (MDs) for the 2e′ and 1e′ valence orbitals of cyclopropane, the 7ag orbital of trans 1,3-butadiene, the 2e orbital of 1,2-propadiene

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24

Brandenburg, Tim, Tristan Petit, Antje Neubauer, et al. "Fluorination-dependent molecular orbital occupancy in ring-shaped perfluorocarbons." Physical Chemistry Chemical Physics 17, no. 28 (2015): 18337–43. http://dx.doi.org/10.1039/c5cp01254f.

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Carbon K-edge absorption and emission spectra of liquid decalin are presented and compared to perfluorodecalin. A molecular orbital change from unoccupied to occupied orbitals induced through the fluorination process was observed.

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25

Boudon, Alain, Jan Szymoniak, Jacques R. Chrétien, and Jacques-Emile Dubois. "Modelling the binding step in dopamine receptor–antagonist interactions." Canadian Journal of Chemistry 66, no. 12 (1988): 2995–3002. http://dx.doi.org/10.1139/v88-465.

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Modelling of the binding step in dopamine receptor–antagonist interactions was undertaken using sixteen antagonists belonging to the following five chemical series: phenothiazines, thioxanthenes, butyrophenones, benzamides, and benzisoxazoles. The Lower Unoccupied Molecular Orbitals (LUMOs) of the antagonists used for these interactions were compared using a similarity τij index, which enabled us to define the characteristic orbital forms of the active molecules. The result of the intersection of these representative orbital forms was the form common to the antagonists' LUMOs. This form corres

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26

Deligkaris, Christos, Evan Millam, Edmir O. Wade, Maverick L. Grayer, and David M. Wahl. "Physico-chemical properties of 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone (NNK) diazonium ion: a theoretical investigation." RSC Advances 11, no. 43 (2021): 26750–62. http://dx.doi.org/10.1039/d1ra04343a.

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27

Wang, Xiang-Yang. "Orbital binding effect in molecular orbital theory." International Journal of Quantum Chemistry 50, no. 3 (1994): 197–205. http://dx.doi.org/10.1002/qua.560500305.

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28

Fowe, Emmanuel Penka, and André Dieter Bandrauk. "Nonlinear time-dependent density functional theory studies of the ionization of CO2 by ultrashort intense laser pulses." Canadian Journal of Chemistry 87, no. 7 (2009): 1081–89. http://dx.doi.org/10.1139/v09-074.

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Time-dependent density functional theory (TDDFT) studies of the ionization of CO2 by intense laser pulses (3.50 × 1014, 1.40 × 1015, 2.99 × 1015, and 1.25 × 1016 W/cm2) at 800 nm (ω = 0.0584 au) are presented in the nonlinear nonpertubative regime. Special emphasis is placed on elucidating molecular orbital orientation and various peak-intensities effects on the ionization processes. The results reveal that molecular orbital ionizations are strongly sensitive to their symmetry and the laser intensities. Most notably, we found that with a proper choice of the laser intensity (3.5 × 1014 W/cm2),

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29

Marcos, Enrique Sánchez, Joaquín Maraver, Manuel F. Ruíz-López, and Juan Bertrán. "Electrostatic interactions as a factor in the determination of the HOMO in the liquid state." Canadian Journal of Chemistry 64, no. 12 (1986): 2353–58. http://dx.doi.org/10.1139/v86-388.

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An ellipsoidal cavity model has been used to study the energy changes in occupied molecular orbitals induced by solute–solvent electrostatic interactions. Some benzene derivatives have been selected as solutes. Calculations have been carried out at the CNDO and abinitio STO-4G levels. Important variations in the molecular orbital sequence, involving a change in the HOMO nature, have been observed. A perturbation analysis is employed to understand the orbital evolution from gas phase to solution.

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30

Li, Yu-Qiong, Qian He, Jian-Hua Chen, and Cui-Hua Zhao. "Electronic and chemical structures of pyrite and arsenopyrite." Mineralogical Magazine 79, no. 7 (2015): 1779–89. http://dx.doi.org/10.1180/minmag.2015.079.7.05.

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AbstractThe first-principles plane-wave pseudopotential method is used to study the electronic and chemical structures of pyrite (FeS2) and arsenopyrite (FeAsS). The results indicate that an antibonding interaction occurs between Fe and As atoms in arsenopyrite. This interaction results in the Fe atom being repelled towards the S atom to stabilize antibonding orbitals, causing a larger S–Fe–S angle in arsenopyrite than in pyrite and a distortion in the arsenopyrite structure. In arsenopyrite, Fe–Fe distances are alternately long and short. The low spin density of the Fe d electrons supports th

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31

Feldt, Milica, and Ricardo A. Mata. "Hybrid Local Molecular Orbital: Molecular Orbital Calculations for Open Shell Systems." Journal of Chemical Theory and Computation 14, no. 10 (2018): 5192–202. http://dx.doi.org/10.1021/acs.jctc.8b00727.

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32

GRADO-CAFFARO, M. A., and M. GRADO-CAFFARO. "A MATHEMATICAL FORMULATION FOR FREE SPIN DENSITY AND ELECTRONIC DENSITY OF STATES IN K2CuCl4 · 2H2O-TYPE CRYSTALS." Modern Physics Letters B 16, no. 20 (2002): 751–56. http://dx.doi.org/10.1142/s0217984902004135.

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A theoretical model based upon molecular orbital theory for superexchange interaction in K 2 CuCl 4 · 2H 2 O -type crystals is presented; atomic d- and p-orbitals as well as molecular bonding and antibonding orbitals are considered. In particular, the free spin density and the electronic density of states are calculated.

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33

MANNA, TAPAS, and SUMANTA BHATTACHARYA. "AB INITIO AND DFT THEORETICAL INVESTIGATIONS ON NOVEL PORPHYRIN–FULLERENE SUPRAMOLECULAR DYADS FOR PHOTOVOLTAIC DEVICES." Journal of Theoretical and Computational Chemistry 07, no. 05 (2008): 1055–69. http://dx.doi.org/10.1142/s0219633608004325.

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The conformational stability and electronic structures of novel H 2-(1) and Zn-tetraphenylporphyrin–[60]fullerene (2) dyads, in which the [60]fullerene is directly linked to the tetrapyrrolic rings by ethynylenephenylene subunits, have been studied by ab initio and density functional theory calculations. From the investigation on frontier molecular orbitals, it was found that the lowest unoccupied molecular orbital state of these supramolecules is localized on the fullerene and that the highest occupied molecular orbital state is localized on the porphyrin moiety. Molecular electrostatic poten

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Xu, Kunming. "Anisotropic 2s2p Orbitals as Simple Descriptors of the Chirality of Carbon Centres." Australian Journal of Chemistry 69, no. 7 (2016): 775. http://dx.doi.org/10.1071/ch15568.

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The traditional description of carbon chemistry in terms of hydrogenic 2s and isotropic 2p orbitals leads to simple descriptions of chemical bonding as well as to accurate quantitative methodologies but fails to provide a simple and intuitive description of chirality. An alternative simple qualitative description of carbon chemistry is presented using instead anisotropic 2s2p orbitals. These orbitals arise naturally from the mathematical description of geometries in four-dimensional space through the solution of the quaternity equation, and as solutions to the Schrödinger equation must take on

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35

Vozzi, C., M. Negro, F. Calegari, et al. "Generalized molecular orbital tomography." Nature Physics 7, no. 10 (2011): 822–26. http://dx.doi.org/10.1038/nphys2029.

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36

Rodríguez, Leonardo J., and Fernando Ruette. "Semiempirical molecular orbital theory." Journal of Molecular Structure: THEOCHEM 287 (November 1993): 179–84. http://dx.doi.org/10.1016/0166-1280(93)87220-8.

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37

Truong, Thanh N., and Thanh-Thai T. Truong. "A reaction class approach with the integrated molecular orbital+molecular orbital methodology." Chemical Physics Letters 314, no. 5-6 (1999): 529–33. http://dx.doi.org/10.1016/s0009-2614(99)01188-4.

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38

Vreven, Thom, and Keiji Morokuma. "On the application of the IMOMO (integrated molecular orbital + molecular orbital) method." Journal of Computational Chemistry 21, no. 16 (2000): 1419–32. http://dx.doi.org/10.1002/1096-987x(200012)21:16<1419::aid-jcc1>3.0.co;2-c.

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39

Holubová, Jana, Zdeněk Černošek, and Ivan Pavlík. "Niobocene Dichloride and Niobocene Diiodide: Electronic Absorption Spectra and Electron Spin Resonance." Collection of Czechoslovak Chemical Communications 63, no. 5 (1998): 628–35. http://dx.doi.org/10.1135/cccc19980628.

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The effect of the halide ligand on the bonding of niobium in niobocene dichloride and niobocene diiodide was investigated. The electronic absorption spectra of the two compounds in the range of d-d transitions were resolved into four bands corresponding to transitions of the d1 electron between five frontier orbitals in a molecule of symmetry point group C2v. The energies of the frontier molecular orbitals were determined relatively to the energy of the orbitals in the spherically symmetric ligand field formed by the appropriate halide ligands. The effect of the halide ligands on the spin-orbi

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40

Magnusson, E. "Electronegativity Equalization and the Deformation of Atomic Orbitals in Molecular Wavefunctions." Australian Journal of Chemistry 41, no. 6 (1988): 827. http://dx.doi.org/10.1071/ch9880827.

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Electronegativity equalization, which must accompany the formation of a chemical bond, occurs when electronic charge is transferred between the bound atoms but also by changes in the radial dependence of the atomic orbitals involved in the bonding. The degree of contraction or expansion of the atomic orbitals may be studied by analysing ab initio MO wavefunctions calculated with flexible basis sets. The effects on the hydrogen orbital are marked, the 1sHmean radius being progressively reduced by 9-23% across the series of first row hydrides (BH3 to HF) from its value in the hydrogen atom. The

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41

Kawai, Jun. "Chemical State Analysis by Soft X-ray Emission Spectra with Molecular-Orbital Calculations." Advances in X-ray Analysis 34 (1990): 91–103. http://dx.doi.org/10.1154/s0376030800014361.

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This paper deals with soft X-ray spectra of compounds which have one or more spectator hole(s) in the valence orbitals. The aim is to give a simple picture of the complicated chemical effects and to describe implications of the chemical effects to know the chemical state from the complicated spectra of materials. The first example of the system which has a spectator hole in the valence orbital is the intensity modifications of the shake-off satellites (KM-→LM) in chlorine Kα spectra. The second example of the system which has spectator holes in the valence orbitals is the multiplet structure o

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Ammar, H. Y., H. M. Badran, Ahmad Umar, H. Fouad, and Othman Y. Alothman. "ZnO Nanocrystal-Based Chloroform Detection: Density Functional Theory (DFT) Study." Coatings 9, no. 11 (2019): 769. http://dx.doi.org/10.3390/coatings9110769.

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We investigated the detection of chloroform (CHCl3) using ZnO nanoclusters via density functional theory calculations. The effects of various concentrations of CHCl3, as well as the deposition of O atoms, on the adsorption over ZnO nanoclusters were analyzed via geometric optimizations. The calculated difference between the highest occupied molecular orbital and the lowest unoccupied molecular orbital for ZnO was 4.02 eV. The most stable adsorption characteristics were investigated with respect to the adsorption energy, frontier orbitals, elemental positions, and charge transfer. The results r

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Kobayashi, Kohjiro, Kosuke Suzuki та Hiroshi Sakurai. "One-Dimensional Long Range Order of Autocorrelation Functions for Polyethylene Type Clusters Using the DV-Xα Method". Key Engineering Materials 534 (січень 2013): 17–21. http://dx.doi.org/10.4028/www.scientific.net/kem.534.17.

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sotropic and directional autocorrelation functions have been calculated using the DV-Xα method on polyethylene type clusters to investigate the effect of its characteristic dimensionality of the wavefunctions. Directional autocorrelation functions are calculated along the c-axis, the direction of the long chain of carbon atoms, and along an axis perpendicular to it. The analysis of the molecular orbital dependence of the autocorrelation function reveals that the long range order along the c-axis can be enhanced as increasing the length of the cluster and the orbitals near the highest occupied

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Penka, Emmanuel Fowe, and André Dieter Bandrauk. "Nonperturbative time-dependent density functional theory (TDDFT) and time-dependent electron localization function (TDELF) study of the ionization of OCS and CS2 with ultrashort intense laser pulses — Orientational effects." Canadian Journal of Chemistry 90, no. 7 (2012): 616–24. http://dx.doi.org/10.1139/v2012-039.

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The nonlinear nonperturbative response of OCS and CS2 to ultrashort (few cycles) intense laser pulses was studied numerically by time-dependent density functional theory (TDDFT) methods to understand molecular ionization as a function of laser–molecule orientation. A time-dependent electron localization function(TDELF) was used to visualize the nonlinear nonperturbative electron transfer occurring during the laser pulse. It was found that, for intensities I > 3.5 × 1014 W/cm2, the inner shell Kohn–Sham (KS) molecular orbitals contribute significantly to the ionization, whereas for the inten

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Chaulagain, Narendra, Kazi M. Alam, Pawan Kumar, Alexander E. Kobryn, Sergey Gusarov, and Karthik Shankar. "Zinc phthalocyanine conjugated cellulose nanocrystals for memory device applications." Nanotechnology 33, no. 5 (2021): 055703. http://dx.doi.org/10.1088/1361-6528/ac2e78.

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Abstract We present the electrical properties of zinc phthalocyanine covalently conjugated to cellulose nanocrystals (CNC@ZnPc). Thin films of CNC@ZnPc sandwiched between two gold electrodes showed pronounced hysteresis in their current–voltage characteristics. The layered metal–organic–metal sandwich devices exhibit distinct high and low conductive states when bias is applied, which can be used to store information. Density functional theory results confirmed wave function overlap between CNC and ZnPc in CNC@ZnPc, and helped visualize the lowest (lowest unoccupied molecular orbital) and highe

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Dulal, C. Ghosh. "Density functional and frontier orbital study of the physical process of the conformational isomerism of ethane." Journal of Indian Chemical Society Vol.79, Mar 2002 (2002): 240–48. https://doi.org/10.5281/zenodo.5845988.

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Department of Chemistry, University of Kalyani, Kalyani-741 235, India <em>E-mail</em> : dulal@klyuniv.ernet.in <em>Fax</em>: 0091-033-5828282 <em>Manuscript received 8 February 2000, revised 13 August 2001, accepted 20 August 2001</em> In order to explore effective theoretical parameters to follow the physical processes of the conformational isomerism, a density functional and molecular orbital study of the conformational isomerism of ethane molecule is furnished by adopting the geometry optimization technique, GOT. The total energy, the eigen values of the frontier orbitals, the HOMO-LUMO ga

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Pusuluk, Onur, Mahir H. Yeşiller, Gökhan Torun, Ozgur E. Mustecaplioglu, Ersin Yurtsever, and Vlatko Vedral. "Classical and quantum orbital correlations in molecular electronic states." New Journal of Physics, September 20, 2022. http://dx.doi.org/10.1088/1367-2630/ac932b.

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Abstract The quantum superposition principle has been extensively utilized in the quantum mechanical description of bonding phenomenon. It explains the emergence of delocalized molecular orbitals and provides a recipe for the construction of near-exact electronic wavefunctions. On the other hand, its existence in composite systems may give rise to nonclassical correlations that are regarded as a resource in quantum technologies. Here, we approach the electronic ground states of three prototypical molecules in the light of the framework set by fermionic information theory. By introducing the no

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Yang, Xiaosheng, Matteo Jugovac, Giovanni Zamborlini, et al. "Momentum-selective orbital hybridisation." Nature Communications 13, no. 1 (2022). http://dx.doi.org/10.1038/s41467-022-32643-z.

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AbstractWhen a molecule interacts chemically with a metal surface, the orbitals of the molecule hybridise with metal states to form the new eigenstates of the coupled system. Spatial overlap and energy matching are determining parameters of the hybridisation. However, since every molecular orbital does not only have a characteristic spatial shape, but also a specific momentum distribution, one may additionally expect a momentum matching condition; after all, each hybridising wave function of the metal has a defined wave vector, too. Here, we report photoemission orbital tomography measurements

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Haags, Anja, Dominik Brandstetter, Xiaosheng Yang, et al. "Tomographic identification of all molecular orbitals in a wide binding-energy range." Physical Review B 111, no. 16 (2025). https://doi.org/10.1103/physrevb.111.165402.

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In the past decade, photoemission orbital tomography (POT) has evolved into a powerful tool to investigate the electronic structure of organic molecules adsorbed on surfaces. Here we show that POT allows for the comprehensive experimental identification of all molecular orbitals in a substantial binding energy range of more than 10 eV. Making use of the angular distribution of photoelectrons as a function of binding-energy, we exemplify this by extracting an orbital-resolved projected density of states for 15 π and 23 σ orbitals from the experimental data of the prototypical organic molecule b

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Pei, Mao‐Jun, Xiang Gao, Yan‐Kang Shuai, et al. "Machine Learning‐Assisted Molecular Orbital Insights into OER Activity Descriptors of Component Gradient Ni‐Based LDH Electrocatalysts." Small, June 18, 2025. https://doi.org/10.1002/smll.202506357.

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AbstractThe conventional theories to predict the oxygen evolution reaction (OER) performance in electrochemical water‐electrolysis, including the d‐band center and the eg orbital occupancy, encounter limitations under specific conditions. The d‐band center serves as a partial descriptor of adsorption energy, leading to inconsistencies, and the eg orbital occupancy theory underestimates the contributions of other orbitals. Here, a machine learning‐assisted molecular orbital investigation is conducted to explore 3d orbitals characteristics. To account for the crystal field effect and mitigate pa

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