Theoretical studies on the pyridine-I-2 charge-transfer complex .1. Ab-initio calculations on I-2 and pyridine-I-2

被引：47

作者：

Reiling, S ^{[1
]}

Besnard, M ^{[1
]}

Bopp, PA ^{[1
]}

机构：

[1] UNIV BORDEAUX 1,SPECT MOL & CRISTALLINE LAB,CNRS,URA 124,F-33405 TALENCE,FRANCE

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 1997年 / 101卷 / 24期

关键词：

D O I：

10.1021/jp9700138

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：

We present results of comparative ab-initio calculations on the I-2 molecule and the pyridine-I-2 charge-transfer complex. Various basis sets are compared, including effective core potential and all-electron basis sets. Frequency calculations are performed, and the influence of a solvent, represented by a self-consistent reaction field, on the complex is investigated.

引用

页码：4409 / 4415

页数：7

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