BOND FUNCTIONS IN THE DESCRIPTION OF THE WATER DIMER

被引：7

作者：

DEOLIVEIRA, G ^{[1
]}

DYKSTRA, CE ^{[1
]}

机构：

[1] INDIANA UNIV PURDUE UNIV, DEPT CHEM, INDIANAPOLIS, IN 46202 USA

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1995年 / 337卷 / 01期

关键词：

D O I：

10.1016/0166-1280(94)04111-5

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：

Ab initio calculations on the water dimer show that bond functions greatly increase the basis set superposition error (BSSE) at the correlated level. Counterpoise corrections for BSSE mostly undo the effects of including bond functions, and this holds even for very large basis sets. Also, bond functions seriously affect the location of potential minima for the water dimer, at least until counterpoise corrections are made.

引用

页码：1 / 7

页数：7

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