Theoretical study of the ethylene electronic spectrum and extraction of an r-dependent Hubbard Hamiltonian

被引：39

作者：

Garcia, VM ^{[1
]}

Caballol, R ^{[1
]}

Malrieu, JP ^{[1
]}

机构：

[1] UNIV ROVIRA & VIRGILI,DEPT QUIM,TARRAGONA 43005,SPAIN

来源：

CHEMICAL PHYSICS LETTERS | 1996年 / 261卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(96)00949-9

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 iterative difference-dedicated configuration interaction method has been applied to study the vertical spectrum of ethylene below 9.5 eV. The deviation from experimental estimations is lower than 0.1 eV, including the strongly mixed Rydberg valence B-1(1u) states. The potential energy curves of the three lowest valence states as a function of the C-C bond length are calculated and provide an r-dependent Hubbard Hamiltonian.

引用

页码：98 / 104

页数：7

共 29 条

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