Vibronic couplings in cycloadditions to fullerenes
نویسندگان
چکیده
منابع مشابه
Study of vibronic and born-oppenheimer couplings.
The purpose of this paper has been to develop a systematic approach for classifying and distinguishing the relative orders of approximation of various types of couplings like the vibronic (Herzberg-Teller) couplings and Born-Oppenheimer couplings, and for studying the importance of the anharmonicity in the quantitative calculation of the spectral intensity and electronic relaxation. It will be ...
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A method of calculation of vibronic or electron-phonon coupling constant is presented for a Jahn-Teller molecule, cyclopentadienyl radical. It is pointed out that symmetry breaking at degenerate point and violation of Hellmann-Feynman theorem occur in the calculations based on a single Slater determinant. In order to overcome these difficulties, the electronic wave functions are calculated usin...
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ژورنال
عنوان ژورنال: Journal of Physics: Conference Series
سال: 2013
ISSN: 1742-6588,1742-6596
DOI: 10.1088/1742-6596/428/1/012003