Ab Initio Computational Method for Classical Valence Bond Theory

被引：0

作者：

Su Peifeng ^{[1
]}

Wu Wei ^{[1
]}

机构：

[1] Xiamen Univ, Coll Chem & Chem Engn, Fujian Prov Key Lab Theoret & Compuat Chem, State Key Lab Phys Chem Solid Surfaces, Xiamen 361005, Peoples R China

来源：

PROGRESS IN CHEMISTRY | 2012年 / 24卷 / 06期

关键词：

ab initio VB; methodology development; complicated systems; CONFIGURATION-INTERACTION; SOLVATION MODEL; VB-SCF; ENERGIES; ORBITALS; COMPACT; VB/MM;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

In modern quantum chemistry, valence bond (VB) theory and molecular orbital (MO) theory are the two general theoretical approaches for chemical bonding. VB theory provides clear interpretation and chemical insights by employing covalent and ionic VB structures explicitly. This review focuses on the methodology development of the current modern classical VB methods in the improvement of computational accuracy and the extension of application areas. Moreover, the further development of modern classical VB methods is briefly prospected.

引用

页码：1001 / 1007

页数：7

共 39 条

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