AB-INITIO HARTREE-FOCK CALCULATIONS WITH INCLUSION OF A POLARIZED DIELECTRIC - FORMALISM AND APPLICATION TO GROUND-STATE HYDRATED ELECTRON

被引:94
|
作者
NEWTON, MD [1 ]
机构
[1] BROOKHAVEN NATL LAB, CHEM DEPT, UPTON, NY 11973 USA
来源
JOURNAL OF CHEMICAL PHYSICS | 1973年 / 58卷 / 12期
关键词
D O I
10.1063/1.1679211
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
引用
收藏
页码:5833 / 5835
页数:3
相关论文
共 50 条
  • [1] CRYSTALLINE HARTREE-FOCK GROUND-STATE CALCULATIONS
    EUWEMA, RN
    SURRATT, GT
    WILHITE, DL
    WEPFER, GG
    BULLETIN OF THE AMERICAN PHYSICAL SOCIETY, 1974, 19 (03): : 299 - 300
  • [2] AB-INITIO HARTREE-FOCK CALCULATIONS OF THE INTERACTION ENERGY OF BIOMOLECULAR COMPLEXES
    PYE, CC
    POIRIER, RA
    YU, D
    SURJAN, PR
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1994, 113 : 239 - 259
  • [3] AB-INITIO HARTREE-FOCK CALCULATIONS OF CAO, VO, MNO AND NIO
    MACKRODT, WC
    HARRISON, NM
    SAUNDERS, VR
    ALLAN, NL
    TOWLER, MD
    APRA, E
    DOVESI, R
    PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 1993, 68 (04): : 653 - 666
  • [4] VARIATIONAL HARTREE-FOCK CALCULATIONS OF THE GROUND-STATE ENERGY OF METALLIC HYDROGEN
    TUA, PF
    MAHAN, GD
    PHYSICA STATUS SOLIDI B-BASIC RESEARCH, 1981, 105 (02): : 769 - 775
  • [5] SCF HARTREE-FOCK CALCULATIONS OF GROUND-STATE WAVEFUNCTIONS OF COMPRESSED ATOMS
    LUDENA, EV
    JOURNAL OF CHEMICAL PHYSICS, 1978, 69 (04): : 1770 - 1775
  • [6] AB-INITIO RESTRICTED HARTREE-FOCK AND CONFIGURATION INTERACTION CALCULATIONS FOR LI3
    DAVIES, DW
    DELCONDE, G
    CHEMICAL PHYSICS, 1976, 12 (01) : 45 - 49
  • [7] AB-INITIO HARTREE-FOCK MODELING OF ZEOLITES - APPLICATION TO SILICO-CHABAZITE
    APRA, E
    DOVESI, R
    FREYRIAFAVA, C
    PISANI, C
    ROETTI, C
    SAUNDERS, VR
    MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 1993, 1 (03) : 297 - 306
  • [8] ON THE HELIUM GROUND-STATE HARTREE-FOCK ENERGY
    CELESTE, R
    DACOSTA, HFM
    DASILVA, ABF
    TRSIC, M
    CHEMICAL PHYSICS LETTERS, 1991, 183 (1-2) : 31 - 33
  • [9] ELASTIC PROPERTIES IN BEO - AN AB-INITIO HARTREE-FOCK CALCULATION
    LICHANOT, A
    RERAT, M
    CHEMICAL PHYSICS LETTERS, 1993, 211 (2-3) : 249 - 254
  • [10] LOCAL DENSITY EXCHANGE APPROXIMATIONS VS HARTREE-FOCK FOR GROUND-STATE CALCULATIONS
    IVEY, JL
    BULLETIN OF THE AMERICAN PHYSICAL SOCIETY, 1974, 19 (03): : 299 - 299