Theoretical characterization of the ground- and excited-state structures and properties of indole-(H2O)n (n=1,2) complexes

被引：17

作者：

Fang, WH ^{[1
]}

机构：

[1] Beijing Normal Univ, Dept Chem, Beijing 100875, Peoples R China

来源：

JOURNAL OF CHEMICAL PHYSICS | 1999年 / 111卷 / 12期

关键词：

D O I：

10.1063/1.479796

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 structures and properties of indole and its complexes in S-0 and S-1 were characterized with the Hartree-Fock (HF), configuration interaction with single excitation (CIS), and complete active space self-consistent field (CASSCF) methods, using the 3-21G and 6-31G* basis sets. The influence of the intermolecular interaction on the structures and properties of the complexes was discussed in detail. A comparison is made between the results reported here and those from previous theoretical and experimental studies. (C) 1999 American Institute of Physics. [S0021-9606(99)30735-2].

引用

页码：5361 / 5367

页数：7

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