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BSSE-free SCF algorithm for treating several weakly interacting systems

被引：24
作者：
Halasz, G
Vibok, A
Valiron, P
Mayer, I
机构：
[1] HUNGARIAN ACAD SCI,INST NUCL RES,H-4001 DEBRECEN,HUNGARY
[2] LAJOS KOSSUTH UNIV,INST THEORET PHYS,H-4010 DEBRECEN,HUNGARY
[3] UNIV GRENOBLE 1,OBSERV GRENOBLE,ASTROPHYS LAB,URA 708 CNRS,F-38041 GRENOBLE,FRANCE
[4] HUNGARIAN ACAD SCI,CENT RES INST CHEM,H-1525 BUDAPEST,HUNGARY
来源：
JOURNAL OF PHYSICAL CHEMISTRY | 1996年 / 100卷 / 15期
关键词：
D O I：
10.1021/jp953084k
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 BSSE-free SCF procedure ''CHA/F'' for calculating intermolecular interactions has been generalized to the case when more than two subsystems are involved. This permits the calculations to be performed for systems consisting of several weakly interacting molecules, and it offers the possibility of introducing ''bond functions'' in the CHA framework. Sample calculations are presented for hydrogen fluoride chains of different lengths, which show the ''collective effect'' of the hydrogen bonding and its saturation as the chain length increases.
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收藏
页码：6332 / 6335
页数：4
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