Semiempiricał Calculations of Force Constants for Torsional and Stretching Vibrations in Excited States of Retinal and Its Related Compounds

Etsuro Ito, Hiroto Kikuchi, Hideo Suzuki

研究成果: Article

6 引用 (Scopus)

抜粋

We consider the ground state (GS), the excited state on absorption (ESA), the virtual ground (VGS) and the deformed excited state (DES) of π-electron system in hexaene, retinal, retinal Schiff-base (RSB), protonated retinal Schiff-base (PRSB) or our model for rhodopsin chromophore, and we semiempirically calculate the following two kinds of force constants for the pairs of bonded atoms in each of the four π-electronic states: (1) the force constants of torsional vibrations; (2) those of the interactions between torsional and stretching vibrations. The calculations are carried out by our LCAO-ASMO-SCF-CI method for π-electrons, selecting such a part of the total energy of π-electron system that gives a significant contribution to the force constants.

元の言語English
ページ(範囲)1842-1851
ページ数10
ジャーナルjournal of the physical society of japan
57
発行部数5
DOI
出版物ステータスPublished - 1988 1 1

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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