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
相关论文
共 50 条
  • [1] The Ehrenfest force field: A perspective based on electron density functions
    Mortera-Carbonell, Aldo J.
    Francisco, Evelio
    Pendas, Angel Martin
    Hernandez-Trujillo, Jesus
    JOURNAL OF CHEMICAL PHYSICS, 2023, 159 (23):
  • [2] Mammographic density. Measurement of mammographic density
    Martin J Yaffe
    Breast Cancer Research, 10
  • [3] Dihydrogen as a probe for metal electron density.
    Coalter, JN
    Gérard, H
    Eisenstein, O
    Caulton, KG
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1999, 217 : U1065 - U1065
  • [4] Topology of molecular electron density and electrostatic potential with DAMQT
    Lopez, Rafael
    Fernandez Rico, Jaime
    Ramirez, Guillermo
    Ema, Ignacio
    Zorrilla, David
    Kumar, Anmol
    Yeole, Sachin D.
    Gadre, Shridhar R.
    COMPUTER PHYSICS COMMUNICATIONS, 2017, 214 : 207 - 215
  • [5] SOLVING FOR VOIDS PERCENTAGE, REAL DENSITY AND BULK DENSITY.
    Zanker's, Adam
    Process Engineering (London), 1984, 65 (03):
  • [6] THE VIRIAL, BOUNDARY KINETIC-ENERGY DENSITY AND ELECTRON-DENSITY, IN ONE DIMENSION AND IN SPHERICAL-SYMMETRY
    ALONSO, JA
    MARCH, NH
    PHYSICS LETTERS A, 1981, 83 (09) : 455 - 456
  • [7] Kinetic energy density in terms of electron density for closed-shell atoms in a bare Coulomb field
    Amovilli, C
    March, NH
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1998, 66 (04) : 281 - 283
  • [8] Exchange energy density of an atom as a functional of the electron density
    Tao, JM
    JOURNAL OF CHEMICAL PHYSICS, 2001, 115 (08): : 3519 - 3530
  • [9] Density functional, density matrix functional, and the virial theorem
    Bobrov, V. B.
    Trigger, S. A.
    Vlasov, Yu. P.
    PHYSICAL REVIEW A, 2011, 83 (03):
  • [10] Refractive index and density.
    Mathews, IM
    JOURNAL OF THE FRANKLIN INSTITUTE, 1914, 177 : 673 - 686