Open AccessEffect of Coulomb interactions on the vibronic couplings in ${\rm C}_{60}^-$C60−
Author(s) -
Naoya Iwahara,
Tohru Sato,
Kazuyoshi Tanaka
Publication year - 2012
Publication title -
the journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/1.4709611
Subject(s) - vibronic coupling , chemistry , atomic physics , atomic orbital , coulomb , vibronic spectroscopy , molecular orbital , electron , coupling (piping) , electron density , physics , molecular physics , quantum mechanics , molecule , excited state , organic chemistry , mechanical engineering , engineering
Vibronic couplings in C{60^-} anion are discussed on the basis of the concept of the vibronic coupling density (VCD) [T. Sato, K. Tokunaga, and K. Tanaka, J. Chem. Phys.124, 024314 (2006);K. Tokunaga, T. Sato, and K. Tanaka, J. Chem. Phys.124, 154303 (2006); and T. Sato, K. Tokunaga, and K. Tanaka, J. Phys. Chem. A112, 758 (2008)]. The VCD analysis clearly reveals that the coupling to the bending h g (2) mode is weaker than the coupling to the stretching h g (7) and h g (8) modes. For the vibronic couplings with the stretching modes, polarizations of the electron density difference on the bonds play a crucial role in the vibronic couplings. Such a polarized electron density difference appears as a result of the Coulomb interactions between the electrons in the lowest unoccupied molecular orbital and relevant doubly-occupied orbitals
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