收稿日期: 2021-04-15
网络出版日期: 2021-05-28
基金资助
中国博士后科学基金面上资助项目(2020M681258);博士后国际交流计划引进项目(YJ20200327)
Revealing chemical bond motifs from wavefunction tiles using a dynamic Voronoi Metropolis sampling algorithm
Received date: 2021-04-15
Online published: 2021-05-28
刘禹, 李永乐, 任伟 . 通过波函数单元探索化学键: DVMS 方法[J]. 上海大学学报(自然科学版), 2021 , 27(5) : 815 -832 . DOI: 10.12066/j.issn.1007-2861.2311
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 describing 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.
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