STATIC VIBRATIONAL POLARIZABILITY OF ALL-TRANS POLYETHYLENE AND POLYSILANE

被引：24

作者：

CHAMPAGNE, B ^{[1
]}

PERPETE, E ^{[1
]}

ANDRE, JM ^{[1
]}

KIRTMAN, B ^{[1
]}

机构：

[1] UNIV CALIF SANTA BARBARA,DEPT CHEM,SANTA BARBARA,CA 93106

来源：

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS | 1995年 / 91卷 / 11期

关键词：

D O I：

10.1039/ft9959101641

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：

The evolution with chain length of the vibrational contribution to the static linear polarizability of all-trans polyethylene and polysilane chains has been computed at the ab initio Hartree-Fock and MP2 levels within the double harmonic oscillator approximation. In polyethylene, the vibrational polarizability per unit cell Is very small whereas in polysilane it amounts to 50% of its electronic counterpart. The longitudinal component in polysilane mainly originates from one wagging mode and is a consequence of the delocalization due to sigma-conjugation. Contrary to polysilane chains, where the local and non-local polarizations induced by the wagging motion of the hydrogen atoms are in phase, these contributions cancel each other in polyethylene chains and result in a very small vibrational polarizability.

引用

页码：1641 / 1646

页数：6