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• W1996375306 abstract "Electronic structures of VO2 and its anion were investigated with density functional theory (DFT), complete active space second-order perturbation theory (CASPT2), and restricted coupled-cluster with single, double, and perturbative triple excitations (RCCSD(T)) computational quantum chemical methods. The results show that there is a near-degeneracy of the lowest 3B1, 3A1, and 1A1 states of the anion. Therefore, the 532 and 193 nm photoelectron spectra of VO2– are interpreted by exploring these states as possible initial states. The anionic ground state was identified at the highest computational level, that is, RCCSD(T), as 3B1 allowing the X band to be assigned to the 3B1 → 2B1 transition, while the lower intensity and lower binding energy X′ and X″ features are ascribed to the 1A1 → 2A1 and 3A1 → 2A1 ionizations, respectively. The latter assignment is different from the recently proposed assignment of the corresponding slow electron velocity-map imaging (SEVI) spectra. Further, the A band is suggested to be mainly the result of an ionization from 3B1 to 22A1. For all these ionizations an electron is removed from a predominant metal orbital. The higher energy bands B and C on the contrary can be ascribed as electron detachments out of molecular orbitals largely located on the oxygen centers. More precisely, the B band is attributed to the ionizations from 3B1 to 4A2 and 2A2, while the C band is proposed to originate from the 3B1 → 4B1 and 3B1 → 22B1 ionizations. The proposed novel assignment is further corroborated by calculating the Franck–Condon factors, which largely agree with the experimental vibrational progressions of the SEVI spectra." @default.
• W1996375306 created "2016-06-24" @default.
• W1996375306 creator A5020914019 @default.
• W1996375306 creator A5087690094 @default.
• W1996375306 date "2014-07-16" @default.
• W1996375306 modified "2023-10-17" @default.
• W1996375306 title "Elucidating the Electronic Structures of the Ground States of the VO₂^–/0 Clusters: Synergism between Computation and Experiment" @default.
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• W1996375306 doi "https://doi.org/10.1021/ct500526m" @default.
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