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

doi:10.1143/JPSJ.57.1842

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

School of Education

Research output: Contribution to journal › Article › peer-review

6 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	1842-1851
Number of pages	10
Journal	journal of the physical society of japan
Volume	57
Issue number	5
DOIs	https://doi.org/10.1143/JPSJ.57.1842
Publication status	Published - 1988 Jan 1

ASJC Scopus subject areas

Physics and Astronomy(all)

Access to Document

10.1143/JPSJ.57.1842

Cite this

@article{853e0ace0c7e4981b5e501c1ced293e9,

title = "Semiempirica{\l} Calculations of Force Constants for Torsional and Stretching Vibrations in Excited States of Retinal and Its Related Compounds",

abstract = "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.",

author = "Etsuro Ito and Hiroto Kikuchi and Hideo Suzuki",

year = "1988",

month = jan,

day = "1",

doi = "10.1143/JPSJ.57.1842",

language = "English",

volume = "57",

pages = "1842--1851",

journal = "journal of the physical society of japan",

issn = "0031-9015",

publisher = "Physical Society of Japan",

number = "5",

}

TY - JOUR

T1 - Semiempiricał Calculations of Force Constants for Torsional and Stretching Vibrations in Excited States of Retinal and Its Related Compounds

AU - Ito, Etsuro

AU - Kikuchi, Hiroto

AU - Suzuki, Hideo

PY - 1988/1/1

Y1 - 1988/1/1

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=5544318829&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=5544318829&partnerID=8YFLogxK

U2 - 10.1143/JPSJ.57.1842

DO - 10.1143/JPSJ.57.1842

M3 - Article

AN - SCOPUS:5544318829

SN - 0031-9015

VL - 57

SP - 1842

EP - 1851

JO - journal of the physical society of japan

JF - journal of the physical society of japan

IS - 5

ER -

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

Abstract

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this