INFRARED AND RAMAN MODES OF POLYACETYLENE AND ITS ISOTOPES - TRANSFERABLE COUPLING-CONSTANTS

被引：8

作者：

GIRLANDO, A ^{[1
]}

PAINELLI, A ^{[1
]}

SOOS, ZG ^{[1
]}

机构：

[1] PRINCETON UNIV,DEPT CHEM,PRINCETON,NJ 08544

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 198卷 / 1-2期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/0009-2614(92)90040-T

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We introduce a sigma + pi reference force field F0 for trans-polyacetylene (CH)x, based on butadiene and a second-order Herzberg-Teller expansion for ground state pi-electron contributions. Linear electron-phonon (e-ph) coupling constants are evaluated from the Raman modes of polyacetylene. No additional parameters are needed for the Raman modes of (CD)x or ((CH)-C-13)x. The same F0 and e-ph coupling constants, with a different susceptibility, also account for the photoinduced or dopant-induced infrared spectra of the polymers.

引用

页码：9 / 14

页数：6

共 16 条

[1]

[Anonymous], 1955, MOL VIBRATIONS

[2]

BERNSTEIN HJ, 1977, VIB SPECTROSC, P413

[3] AMPLITUDE AND PHASE MODES IN TRANSPOLYACETYLENE - RESONANT RAMAN-SCATTERING AND INDUCED INFRARED ACTIVITY [J].