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
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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