COUPLED-HARTREE-FOCK CALCULATIONS OF THE 3RD-ORDER HYPERPOLARIZABILITIES OF SUBSTITUTED POLYDIACETYLENES

被引：45

作者：

NAKANO, M

YAMAGUCHI, K

FUENO, T

机构：

[1] Faculty of Engineering Science, Osaka University, Toyonaka, Osaka

来源：

CHEMICAL PHYSICS LETTERS | 1991年 / 185卷 / 5-6期

关键词：

D O I：

10.1016/0009-2614(91)80258-Y

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：

Coupled-Hartree-Fock calculations of the static third-order hyperpolarizabilities (gamma) in the chain direction for regular polydiacetylene and several donor (D)-acceptor (A) substituted polydiacetylene oligomers through C42H24 are carried out at the level of the INDO approximation. The modes of the variations in gamma with the increasing chain length are investigated for the different types of polydiacetylene systems. The gamma density analysis is carried out to elucidate the spatial characteristics of gamma. Results for sufficiently long oligomers are extrapolated to an infinity of the chain length to predict the intrinsic gamma values per repeating unit of the polydiacetylenic chains.

引用

页码：550 / 554

页数：5

共 20 条

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[Anonymous], 1970, APPROXIMATE MOL ORBI

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