DFT simulation of the heteroannelated octatetraenes vibronic spectra with the Franck-Condon and Herzberg-Teller approaches including Duschinsky effect

Calculations of vibronic structure in the electronic absorption spectra are carried out for the series of heteroannelated octatetraenes on the basis of density functional theory method. Both Franck-Condon and Herzberg-Teller approaches have been used for estimation of frequency and intensity of vibr...

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Bibliographic Details

Published in:	Chemical physics Vol. 459. P. 65-71
Other Authors:	Karaush-Karmazin, Nataliya N., Baryshnikov, Gleb V., Minaev, Boris F., Ågren, Hans, Valiev, Rashid R.
Format:	Article
Language:	English
Subjects:	Франка-Кондона принцип Герцберга-Теллера эффект вибронные спектры Душинского эффект статьи в журналах
Online Access:	http://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000578026 Перейти в каталог НБ ТГУ