ABINITIO OLIGOMER CALCULATIONS OF DYNAMIC PROPERTIES OF POLYACETYLENE

被引：12

作者：

CUI, CX ^{[1
]}

KERTESZ, M ^{[1
]}

DUPUIS, M ^{[1
]}

机构：

[1] IBM CORP,DEPT 48BMS428,DIV DATA SYST,KINGSTON,NY 12401

来源：

JOURNAL OF CHEMICAL PHYSICS | 1990年 / 93卷 / 08期

关键词：

D O I：

10.1063/1.459586

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 electronic and dynamic properties of all-trans polyacetylene have been calculated on the basis of oligomer calculations on H-(CH)10-H and H-(CH)22-H at the ab initio 6-31G level. The calculated ir and Raman intensities are in good agreement with the experimental relative intensities. © 1990 American Institute of Physics.

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页码：5890 / 5892

页数：3

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