Approximate representation of the molecular electron density - An application to the water dimer and solvated positron

被引：5
|
作者：
Strasburger, K [1 ]
机构：
[1] Wroclaw Tech Univ, Inst Phys & Theoret Chem, PL-50370 Wroclaw, Poland
来源：
COMPUTERS & CHEMISTRY | 1998年 / 22卷 / 01期
关键词：
D O I：
10.1016/S0097-8485(97)00055-7
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
A method for construction; of an approximate representation of the molecular electron density based on the multicentre multipole expansion and conserving the local multipole moments is proposed. It has been used for description of the electrostatic component of the interaction energy in the water dimer and for the positron trapped among three, four, six and eight hydrogen fluoride molecules. Results have been compared with ab initio calculations. (C) 1998 Elsevier Science Ltd. All rights reserved.
引用
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页码：7 / 12
页数：6
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