The topology of the Coulomb potential density. A comparison with the electron density, the virial energy density, and the Ehrenfest force density

被引:7
|
作者
Ferreira, Lize-Mari [1 ]
Eaby, Alan [1 ]
Dillen, Jan [1 ]
机构
[1] Stellenbosch Univ, Dept Chem & Polymer Sci, Private Bag X1, ZA-7602 Matieland, South Africa
关键词
AIM; topology; Coulomb; density; potential; GAUSSIAN-BASIS SETS; MOLECULAR CALCULATIONS; WAVE-FUNCTIONS; CHEMICAL-BOND; 3RD-ROW ATOMS; EXTENSION; ORBITALS; SYSTEMS; CL;
D O I
10.1002/jcc.25071
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
The topology of the Coulomb potential density has been studied within the context of the theory of Atoms in Molecules and has been compared with the topologies of the electron density, the virial energy density and the Ehrenfest force density. The Coulomb potential density is found to be mainly structurally homeomorphic with the electron density. The Coulomb potential density reproduces the non-nuclear attractor which is observed experimentally in the molecular graph of the electron density of a Mg dimer, thus, for the first time ever providing an alternative and energetic foundation for the existence of this critical point. (c) 2017 Wiley Periodicals, Inc.
引用
收藏
页码:2784 / 2790
页数:7
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