On the importance of the inclusion of the basis set superposition error counterpoise correction during optimization of ion-π complexes

被引：13

作者：

Escudero, Daniel ^{[1
]}

Frontera, Antonio ^{[1
]}

Quinonero, David ^{[1
]}

Deya, Pere M. ^{[1
]}

机构：

[1] Univ Illes Balears, Dept Quim, Palma de Mallorca 07122, Spain

来源：

CHEMICAL PHYSICS LETTERS | 2008年 / 455卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2008.02.074

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：

Several complexes of hexafluorobenzene and trifluorobenzene with halide anions have been optimized using the HF, B3LYP and MP2 methods and either the 6-31++G** or 6-311++G** basis sets. The BSSE ( basis set superposition error) counterpoise correction (CP) was included during the geometry optimization for all complexes at the six levels of theory. The results were compared with cation-pi complexes of benzene and trifluorobenzene. The effect of inclusion of BSSE-CP correction during the optimization is very important in some anion-pi complexes. (c) 2008 Elsevier B. V. All rights reserved.

引用

页码：325 / 330

页数：6

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