通过波函数单元探索化学键: DVMS 方法

doi:10.12066/j.issn.1007-2861.2311

摘要/Abstract

摘要：

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.

关键词: 化学键, 电子结构, 分子轨道, 价键理论

Abstract:

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.

Key words: chemical bond, electronic structure, molecular orbital (MO), valence bond (VB) theory

中图分类号:

O641.1

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.

LIU Yu, LI Yongle, REN Wei. Revealing chemical bond motifs from wavefunction tiles using a dynamic Voronoi Metropolis sampling algorithm[J]. Journal of Shanghai University（Natural Science Edition）, 2021, 27(5): 815-832.

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