Curvature versus nuclear relaxation contributions to the static vibrational polarizability of polyacetylene chains

Research output: Contribution to journalArticle

Abstract

The nuclear relaxation and curvature contributions to the static vibrational polarizability of all-trans polyacetylene chains have been calculated at the Hartree-Fock 6-31G level of approximation by using a finite field relaxation procedure. In the curvature contribution are included the zero-point vibrational averaging and anharmonicity corrections to the double harmonic approximation which accounts for the nuclear relaxation term. From our calculations, the curvature contribution to the longitudinal component of the polarizability tensor per CH=CH unit equals 5.7 ± 0.3 au, whereas the corresponding nuclear relaxation and electronic terms amount to 13.1 ± 0.1 and 164 ± 0.1 au, respectively.

Original languageEnglish
Pages (from-to)301-308
Number of pages8
JournalChemical Physics Letters
Volume248
Issue number5-6
Publication statusPublished - 19 Jan 1996

Fingerprint

Polyacetylenes
nuclear relaxation
polyacetylene
Tensors
curvature
methylidyne
approximation
tensors
harmonics
electronics

Cite this

@article{827943ad85764214a49433085224a336,
title = "Curvature versus nuclear relaxation contributions to the static vibrational polarizability of polyacetylene chains",
abstract = "The nuclear relaxation and curvature contributions to the static vibrational polarizability of all-trans polyacetylene chains have been calculated at the Hartree-Fock 6-31G level of approximation by using a finite field relaxation procedure. In the curvature contribution are included the zero-point vibrational averaging and anharmonicity corrections to the double harmonic approximation which accounts for the nuclear relaxation term. From our calculations, the curvature contribution to the longitudinal component of the polarizability tensor per CH=CH unit equals 5.7 ± 0.3 au, whereas the corresponding nuclear relaxation and electronic terms amount to 13.1 ± 0.1 and 164 ± 0.1 au, respectively.",
author = "Beno{\^i}t Champagne and Herv{\'e} Vanderhoeven and Perp{\`e}te, {{\'E}ric A.} and Jean-Marie Andr{\'e}",
year = "1996",
month = "1",
day = "19",
language = "English",
volume = "248",
pages = "301--308",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",
number = "5-6",

}

TY - JOUR

T1 - Curvature versus nuclear relaxation contributions to the static vibrational polarizability of polyacetylene chains

AU - Champagne, Benoît

AU - Vanderhoeven, Hervé

AU - Perpète, Éric A.

AU - André, Jean-Marie

PY - 1996/1/19

Y1 - 1996/1/19

N2 - The nuclear relaxation and curvature contributions to the static vibrational polarizability of all-trans polyacetylene chains have been calculated at the Hartree-Fock 6-31G level of approximation by using a finite field relaxation procedure. In the curvature contribution are included the zero-point vibrational averaging and anharmonicity corrections to the double harmonic approximation which accounts for the nuclear relaxation term. From our calculations, the curvature contribution to the longitudinal component of the polarizability tensor per CH=CH unit equals 5.7 ± 0.3 au, whereas the corresponding nuclear relaxation and electronic terms amount to 13.1 ± 0.1 and 164 ± 0.1 au, respectively.

AB - The nuclear relaxation and curvature contributions to the static vibrational polarizability of all-trans polyacetylene chains have been calculated at the Hartree-Fock 6-31G level of approximation by using a finite field relaxation procedure. In the curvature contribution are included the zero-point vibrational averaging and anharmonicity corrections to the double harmonic approximation which accounts for the nuclear relaxation term. From our calculations, the curvature contribution to the longitudinal component of the polarizability tensor per CH=CH unit equals 5.7 ± 0.3 au, whereas the corresponding nuclear relaxation and electronic terms amount to 13.1 ± 0.1 and 164 ± 0.1 au, respectively.

UR - http://www.scopus.com/inward/record.url?scp=0030593026&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0030593026

VL - 248

SP - 301

EP - 308

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 5-6

ER -