Calculation of the vibronic spectra of adenine |
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Authors: | G N Ten V V Nechaev V I Berezin V I Baranov |
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Institution: | (1) N. G. Chernyshevskii Saratov State University, Russia |
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Abstract: | The vibrational structure of the absorption spectra of the first two π-π* singlet transitions of adenine is calculated in
the Franck-Condon approximation including Herzberg-Teller interactions. The effect of excitation-induced changes in molecular
angles on the intensities of the vibrational components is estimated. Structural models of the adenine molecule in the excited
states are constructed. The theoretical and absorption spectra of the first π-π* transition are compared. The results of the
electronic structure calculations of adenine by different CNDO/S methods are discussed.
Translated fromZhumal Struktumoi Khimii, Vol. 38, No. 2, pp. 334–344, March–April, 1997. |
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