文章基本信息

标题：The kinetic energy change on covalent bond formation
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作者：Norman H. March ; Robert G. Parr ; Joe F. Mucci 等
期刊名称：Proceedings of the National Academy of Sciences
印刷版ISSN：0027-8424
电子版ISSN：1091-6490
出版年度：1981
卷号：78
期号：10
页码：5942-5945
DOI：10.1073/pnas.78.10.5942
语种：English
出版社：The National Academy of Sciences of the United States of America
摘要：Stimulated by an analysis of the classical molecular orbital and valence bond descriptions of the two-electron normal covalent bond (both faulty), the argument is made that there exist good representations of the kinetic energy change {Delta}T, on nonpolar covalent bond formation in a diatomic molecule, of the form {Delta}T(R)={int}F(R - r')S(r')dr'. Here F is a nonlinear response function which itself involves the overlap S. The kinetic change is known to satisfy the sum rule {int}0{infty}{Delta}T(R)dR = ZZ{beta} exactly; it is shown how this can be built into the treatment by the use of Fourier transform methods. Also considered is {int}0{infty}{Delta}T(R)R2dR, which is an important additional property of the kinetic energy change. Representation of {Delta}T(R) as a Morse function, already known to be highly accurate, is shown to exactly conform to the proposed form.
关键词：chemical bond ; momentum space ; Morse curves