期刊
JOURNAL OF MOLECULAR MODELING
卷 24, 期 8, 页码 -出版社
SPRINGER
DOI: 10.1007/s00894-018-3740-6
关键词
Electronegativity; Electronic chemical potential; Average local ionization energy
Electronegativity is a very useful concept but it is not a physical observable; it cannot be determined experimentally. Most practicing chemists view it as the electron-attracting power of an atom in a molecule. Various formulations of electronegativity have been proposed on this basis, and predictions made using different formulations generally agree reasonably well with each other and with chemical experience. A quite different approach, loosely linked to density functional theory, is based on a ground-state free atom or molecule, and equates electronegativity to the negative of an electronic chemical potential. A problem that is encountered with this approach is the differentiation of a noncontinuous function. We show that this approach leads to some results that are not chemically valid. A formulation of atomic electronegativity that does prove to be effective is to express it as the average local ionization energy on an outer contour of the atom's electronic density.
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