Ab initio calculation of three-body interaction in the (H-2)(3) trimer

被引：18
|
作者：
Wind, P
Roeggen, I
机构：
[1] Inst. of Math. and Physical Sciences, University of Tromsø
来源：
CHEMICAL PHYSICS | 1996年 / 211卷 / 1-3期
关键词：
D O I：
10.1016/0301-0104(96)00238-8
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：
The non-additivity in the (H-2)(3) trimer is calculated at different geometries using an extended geminal model. The isotropic part of the three-body non-additive potential energy is derived. It is shown that the three-body potential is converging relatively rapidly with respect to the size of the basis set. With a 6s,3p,2d basis, near the equilibrium geometry, the global error of the three-body potential is estimated to be of only 7%. At large distances the results are in accordance with the Axilrod-Teller-Muto triple-dipole approximation.
引用
收藏
页码：179 / 189
页数：11
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