Valence bond theory for chemical dynamics

被引：6298

作者：

Truhlar, Donald G.

机构：

[1] Univ Minnesota, Dept Chem, Minneapolis, MN 55455 USA

[2] Univ Minnesota, Inst Supercomp, Minneapolis, MN 55455 USA

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 2007年 / 28卷 / 01期

关键词：

bonding; electronically excited states; multireference character; potential energy surfaces; reactivity;

D O I：

10.1002/jcc.20529

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

This essay provides a perspective on several issues in valence bond theory: the physical significance of semilocal bonding orbitals, the capability of valence bond concepts to explain systems with multireferences character, the use of valence bond theory to provide analytical representations of potential energy surfaces for chemical dynamics by the method of semiempirical valence bond potential energy surfaces (an early example of specific reaction parameters), by multi configuration molecular mechanics, by the combined valence bond-molecular mechanics method, and by the use of valence bond states as coupled diabatic states for describing electronically nonadiabatic processes (photochemistry). The essay includes both ab initio and semiempirical approaches. (C) 2006 Wiley Periodicals, Inc.

引用

页码：73 / 86

页数：14

共 437 条

[1] Mono and multiconfigurational wave functions with DFT correlation energy:: the case of fluorine [J].