An alternative strategy for count and storage of Kekule and longer range resonance valence bond structures

被引：2

作者：

Cai, F ^{[1
]}

Shao, HQ ^{[1
]}

Liu, CG ^{[1
]}

Jiang, YS ^{[1
]}

机构：

[1] Nanjing Univ, Dept Chem, Key Lab Mesoscop Chem, Inst Theoret & Computat Chem, Nanjing 210093, Peoples R China

来源：

JOURNAL OF CHEMICAL INFORMATION AND MODELING | 2005年 / 45卷 / 02期

关键词：

D O I：

10.1021/ci049770a

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

In this paper, we suggest a simple representation for notation of Kekule valence bond (KVB) structures and longer range resonance valence bond (RVB) structures, which is called "the adjacency bonding array". In this representation, only an N component one-dimensional array is needed for inscribing each KVB or longer range RVB structure for an N-carbon system. Based on the adjacency bonding arrays, we develop very efficient algorithms for the systematic search of KVB and RVB structures as well as evaluation of the basis set overlap and Hamiltonian matrices.

引用

页码：371 / 378

页数：8

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