Counterpoise-corrected potential energy surfaces for dihydrogen bonded systems

被引：26

作者：

Hugas, D

Simon, S ^{[1
]}

Duran, M

机构：

[1] Univ Girona, Inst Quim Computac, Girona 17071, Catalonia, Spain

[2] Univ Girona, Dept Quim, Girona 17071, Catalonia, Spain

来源：

CHEMICAL PHYSICS LETTERS | 2004年 / 386卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2004.01.083

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：

Dihydrogen bonded systems (HBeHHX)-H-... and (H2BHHX)-H-... (X = F, Cl, Br) are studied at the HF, DFT and MP2 levels of theory. Counterpoise (CP) corrections are considered on the whole potential energy Surface (PES) in order to get basis set superposition error (BSSE) free minima. It is shown that the use of CP-corrected PES is necessary in order to obtain a good description of these weak bonds; furthermore, the study reveals that at the MP2 level, the BSSE and the interaction energy are about the same order, so wrong conclusions may be obtained if only the uncorrected PES is considered. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：373 / 376

页数：4

共 20 条

[1] Ab initio study of the structural, energetic, bonding, and IR spectroscopic properties of complexes with dihydrogen bonds [J].