期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 105, 期 12, 页码 2842-2850出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp003823j
关键词
-
We explore the relationship between grand canonical (GC) ensemble and charge equilibration (CE), also known as electronegativity equalization, theories for describing charge flow in molecules. We introduce a new unifying approach to classical charge transfer theories based on valence bond (VB) theory and the maximum entropy (ME) method, which we call MEVB. We show how MEVB reduces to GC and CE theories with different choices for the definition of atomic partial charge. We believe that the MEVB approach provides a rigorous framework within which both improved classical models of charge transfer can be developed and a well-defined procedure for interfacing classical electrostatic models with quantum chemistry can be established.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据