Сайт Березина Кирилла Валентиновича

Перейти к содержанию


Основные публикации

A Force Field for out-of-Plane Porphin Vibrations
K. V. Berezin and V. V. Nechaev
Chernyshevsky State University, Saratov, 410026 Russia
Received January 30, 2002
Abstract: The force field and normal vibration frequencies of five porphin isotopomers were calculated by the DFT/B3LYP method with the 6-31G** basis set. The force constants for out-of-plane vibrations in independent natural coordinates were scaled. Symmetry coordinates were introduced and the force field for out-of-plane porphin vibrations in independent symmetry coordinates was obtained. An analysis of a special matrix similar to the Duschinsky matrix and the data on potential energy distribution led us to suggest a new assignment of frequencies of B1u symmetry for the porphin-d2 molecule.
 English Translation Copyright © 2003 by MAIK “Nauka /Interperiodica” (Russia).
TRussian Journal of Physical Chemistry, Vol. 77, No. 1, 2003, pp. 61–65. Translated from Zhurnal Fizicheskoi Khimii, Vol. 77, No. 1, 2003, pp. 65–69.Original Russian Text Copyright © 2003 by Berezin, Nechaev.

Назад к содержанию | Назад к главному меню