通过波函数单元探索化学键:DVMS方法

Revealing chemical bond motifs from wavefunction tiles using a dynamic Voronoi Metropolis sampling algorithm

化学键的探索是物理化学研究的核心问题之一.现代量子力学的发展大多以分子轨道理论(molecular orbital,MO)和价键理论(valence bond,VB)来描述化学键,但是这2种理论对于化学键中关键的电子描述大不相同.从探究化学键历史的角度出发,简要回顾关于化学键的理论,重点介绍所构建的动态Voronoi Metropolis取样(dynamic Voronoi Metropolis sampling,DVMS)方法的基本原理,总结目前该方法在探索化学键方面的成功经验,并展望未来的发展潜力.

The interpretation of chemical bonds is central to discussions in the physical and chemical sciences.Using quantum mechanics,the molecular orbitals(MOs)theory and valence bond(VB)theory are two of the most commonly applied theories to describe chemical bonds,despite their differences in describingl certain electronic structures.In this article,first the history of the study of chemical bonds is reviewed,and thereafter it is focused on that of introducing a new algorithm,dynamic Voronoi Metropolis sampling(DVMS),which has been developed by our group.The research will be reviewed on chemical bonds studied by DVMS over the past few years and its potential applications are also discussed.