On the nature of atomic shell approximation (ASA) electrostatic molecular potentials (EMP)

被引:9
|
作者
Carbo-Dorca, Ramon [1 ]
Besalu, Emili [1 ]
机构
[1] Univ Girona, Inst Quim Computac, Catalonia 17071, Girona, Spain
关键词
Molecular electrostatic potentials (MEP); Atomic shell approximation (ASA); Density functions (DF); Promolecular ASA DF; Polarized ASA DF; ELEMENTARY JACOBI ROTATIONS; QUANTUM SIMILARITY MEASURES; ALGORITHM;
D O I
10.1007/s10910-011-9945-x
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
General properties of the electrostatic molecular potential (EMP) when obtained by means of the atomic shell approximation (ASA) density function (DF) are discussed. In the present study it is proved that in general and without exceptions promolecular ASA DF provide EMP which are everywhere repulsive. The polarized ASA DF version, providing an alternative enhanced kind of EMP, behaves in such a way that in the neighborhood of negative charged atoms, attractive regions appear resembling the ab initio results.
引用
收藏
页码:981 / 988
页数:8
相关论文
共 50 条
  • [31] OFF-SHELL BORN APPROXIMATION FOR LOCAL POTENTIALS
    WARBURTON, AEA
    JOURNAL OF PHYSICS A-MATHEMATICAL AND GENERAL, 1975, 8 (07): : 1060 - 1066
  • [32] Accurate molecular electrostatic potentials based on modified PRDDO/M wave functions .1. Electrostatic potential derived atomic charges
    Marynick, DS
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 1997, 18 (07) : 955 - 969
  • [33] Conformational dependence of molecular surface electrostatic potentials
    Murray, JS
    Peralta-Inga, Z
    Politzer, P
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1999, 75 (03) : 267 - 273
  • [34] Mixed QM/MM molecular electrostatic potentials
    Begoña Hernández
    F. Javier Luque
    Modesto Orozco
    Journal of Computer-Aided Molecular Design, 2000, 14 : 329 - 339
  • [36] Molecular electrostatic potentials and hydrogen bonding in α-, β-, and γ-cyclodextrins
    Pinjari, Rahul V.
    Joshi, Kaustubh A.
    Gejji, Shridhar P.
    JOURNAL OF PHYSICAL CHEMISTRY A, 2006, 110 (48): : 13073 - 13080
  • [37] Molecular electronic density fitting using elementary Jacobi rotations under atomic shell approximation
    Amat, L
    Carbó-Dorca, R
    JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 2000, 40 (05): : 1188 - 1198
  • [38] COMPUTING MOLECULAR ELECTROSTATIC POTENTIALS WITH THE PRISM ALGORITHM
    JOHNSON, BG
    GILL, PMW
    POPLE, JA
    FOX, DJ
    CHEMICAL PHYSICS LETTERS, 1993, 206 (1-4) : 239 - 246
  • [39] Molecular electrostatic potentials and electron densities in nitroazacubanes
    Dhumal, NR
    Patil, UN
    Gejji, SP
    JOURNAL OF CHEMICAL PHYSICS, 2004, 120 (02): : 749 - 755
  • [40] MAXIMAL AND MINIMAL CHARACTERISTICS OF MOLECULAR ELECTROSTATIC POTENTIALS
    PATHAK, RK
    GADRE, SR
    JOURNAL OF CHEMICAL PHYSICS, 1990, 93 (03): : 1770 - 1773