Improved chemical energy component analysis

被引：14
|
作者：
Mayer, I. [1 ]
机构：
[1] Hungarian Acad Sci, Chem Res Ctr, H-1525 Budapest, Hungary
来源：
PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2012年 / 14卷 / 01期
基金：
匈牙利科学研究基金会;
关键词：
ATOMIC ORBITALS; MOLECULES; DECOMPOSITION;
D O I：
10.1039/c1cp22476j
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：
An improved SCF energy decomposition scheme is proposed in which a special treatment is introduced for those "ionic'' one-center electron-electron repulsion energy contributions which arise from the use of doubly filled bonding orbitals. These terms characterize the bonding pattern rather than the state of the atoms, therefore they are attributed to the bonds and are redistributed between them in accord with the bond orders. This permits one to solve the dilemma which we had with the previous decomposition schemes, and obtain very "chemical'' one-and two-center energy components, characterizing well the bonding situation in different molecules.
引用
收藏
页码：337 / 344
页数：8
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