SIMPLIFIED METHODS FOR AB-INITIO CALCULATION OF VANDERWAALS INTERACTIONS INCLUDING EXCHANGE

被引：15
|
作者：
MULDER, F [1 ]
GEURTS, P [1 ]
VANDERAVOIRD, A [1 ]
机构：
[1] UNIV NIJMEGEN,INST THEORET CHEM,NIJMEGEN,NETHERLANDS
来源：
CHEMICAL PHYSICS LETTERS | 1975年 / 33卷 / 02期
关键词：
D O I：
10.1016/0009-2614(75)80140-0
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：215 / 220
页数：6
相关论文
共 50 条
  • [1] Ab-initio calculation of exchange interactions in YMnO3
    Novak, P.
    Chaplygin, I.
    Seifert, G.
    Gemming, S.
    Laskowski, R.
    COMPUTATIONAL MATERIALS SCIENCE, 2008, 44 (01) : 79 - 81
  • [2] SIMPLIFIED AB-INITIO METHOD CALCULATION OF LINEAR POLARIZABILITY
    BROWN, RD
    WILLIAMS, GR
    AUSTRALIAN JOURNAL OF CHEMISTRY, 1973, 26 (05) : 921 - 925
  • [3] AB-INITIO VALENCE BOND CALCULATIONS OF VANDERWAALS INTERACTIONS BETWEEN 2 ETHYLENE MOLECULES
    WORMER, PES
    VANDERAVOIRD, A
    ANNALES DE LA SOCIETE SCIENTIFIQUE DE BRUXELLES SERIES 1-SCIENCES MATHEMATIQUES ASTRONOMIQUES ET PHYSIQUES, 1975, 89 (02): : 203 - 205
  • [4] AB-INITIO CALCULATION OF INTERMOLECULAR ENERGY BETWEEN 2 HYDROGEN MOLECULES NEAR VANDERWAALS MINIMUM
    KOCHANSKI, E
    THEORETICA CHIMICA ACTA, 1975, 39 (04): : 339 - 346
  • [5] GENERAL STRATEGY FOR THE AB-INITIO CALCULATION OF EXCHANGE COUPLING IN POLYNUCLEAR COMPLEXES
    HANDRICK, K
    MALRIEU, JP
    CASTELL, O
    JOURNAL OF CHEMICAL PHYSICS, 1994, 101 (03): : 2205 - 2212
  • [6] SIMPLIFIED AB-INITIO CALCULATIONS FOR MOLECULAR SYSTEMS
    BROWN, RD
    BURDEN, FR
    WILLIAMS, GR
    THEORETICA CHIMICA ACTA, 1970, 18 (02): : 98 - &
  • [7] THE EFFECT OF VARIOUS AB-INITIO METHODS ON THE CALCULATION OF AUGER-SPECTRA
    MCLEMORE, DK
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1995, 210 : 207 - CHED
  • [8] Ab initio calculation of molecular energies including parity violating interactions
    Bakasov, A
    Ha, TK
    Quack, M
    CHEMICAL EVOLUTION: PHYSICS OF THE ORIGIN AND EVOLUTION OF LIFE, 1996, : 287 - 296
  • [9] Ab initio calculation of molecular energies including parity violating interactions
    Bakasov, A
    Ha, TK
    Quack, M
    JOURNAL OF CHEMICAL PHYSICS, 1998, 109 (17): : 7263 - 7285
  • [10] AB-INITIO CALCULATION OF FORCE FIELD OF ETHYLENE
    PULAY, P
    MEYER, W
    JOURNAL OF MOLECULAR SPECTROSCOPY, 1971, 40 (01) : 59 - &
12345