Properties of electron density and other one-electron observables derived from generalized Hiller-Sucher-Feinberg identities

被引:5
作者
Cioslowski, J [1 ]
Lopez-Boada, R
机构
[1] Florida State Univ, Dept Chem, Tallahassee, FL 32306 USA
[2] Florida State Univ, Supercomp Computat Res Inst, Tallahassee, FL 32306 USA
关键词
D O I
10.1063/1.476674
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
A generalization of the Hiller-Sucher-Feinberg (HSF) and Rassolov-Chipman identities for the electron density is presented. A companion expression for the electrostatic potential is derived. Properties of the electron density furnished by the generalized HSF identity are discussed. In particular, the behavior in the vicinity of an arbitrary potential singularity and the long-range asymptotics are analyzed in detail. A simple numerical example is provided to illustrate the new theoretical results. (C) 1998 American Institute of Physics.
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页码:1230 / 1237
页数:8
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