Counterpoise procedure and equilibrium geometry of He-H2O complex

被引：0
|
作者：
Li, ZR [1 ]
Tao, FM
Yun, KP
Wu, D
Luan, T
Feng, JK
Sun, JZ
机构：
[1] Jilin Univ, Dept Chem, Changchun 130023, Peoples R China
[2] Calif State Univ Fullerton, Dept Chem, Fullerton, CA 92634 USA
[3] Boston Coll, Dept Chem, Chestnut Hill, MA 02167 USA
来源：
ACTA CHIMICA SINICA | 1998年 / 56卷 / 03期
关键词：
counterpoise procedure; He-H2O complex; equilibrium geometry; MP4; surface;
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
According to four potential energy surfaces of MP4 and SCF with/without counterpoise (CP) procedure, the influence of electronic correlation effect and CP to remove the superposition errors on the equilibrium geometry of He-H2O complex is discussed and accurate equilibrium geometry of He-H2O is obtained. It is shown that the applications of both electronic correlation and CP are necessary in the calculations of weak van der Waals complex, by means of effective basis set.
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页码：308 / 311
页数：4
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