DELOCALIZATION CORRECTIONS TO THE STRICTLY LOCALIZED MOLECULAR-ORBITALS - A LINEARIZED SCF APPROXIMATION

被引:29
|
作者
SURJAN, PR [1 ]
MAYER, I [1 ]
机构
[1] HUNGARIAN ACAD SCI,CENT RES INST CHEM,H-1525 BUDAPEST 17,HUNGARY
来源
THEORETICA CHIMICA ACTA | 1981年 / 59卷 / 06期
关键词
D O I
10.1007/BF00552853
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:603 / 607
页数:5
相关论文
共 50 条
  • [1] STRICTLY LOCALIZED MOLECULAR-ORBITALS
    SURJAN, PR
    REVESZ, M
    MAYER, I
    JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1981, 77 : 1129 - 1131
  • [2] AB-INITIO SCF PROCEDURE WITH LOCALIZED MOLECULAR-ORBITALS OF FRAGMENTS
    KOLLER, J
    AZMAN, A
    ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 1975, 30 (11): : 1499 - 1499
  • [3] CALCULATION OF LOCALIZED MOLECULAR-ORBITALS
    LEONARD, JM
    LUKEN, WL
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1984, 25 (02) : 355 - 365
  • [4] NATURAL LOCALIZED MOLECULAR-ORBITALS
    REED, AE
    WEINHOLD, F
    JOURNAL OF CHEMICAL PHYSICS, 1985, 83 (04): : 1736 - 1740
  • [5] POSSIBLE IMPROVEMENT OF LOCALIZED MOLECULAR-ORBITALS
    SAHINI, VE
    SAVIN, A
    CHEMICAL PHYSICS LETTERS, 1980, 69 (03) : 514 - 516
  • [6] A PAIRING THEOREM FOR LOCALIZED MOLECULAR-ORBITALS
    PANIAGUA, JC
    MOYANO, A
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1988, 43 : 113 - 118
  • [7] VARIATIONALLY DEORTHOGONALIZED LOCALIZED MOLECULAR-ORBITALS
    SUNDBERG, KR
    BICERANO, J
    LIPSCOMB, WN
    JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (04): : 1515 - 1524
  • [8] PYRROLE, FURAN AND CYCLOPENTADIENE AND THEIR LOCALIZED MOLECULAR-ORBITALS
    HEIDRICH, D
    ZEITSCHRIFT FUR CHEMIE, 1973, 13 (01): : 27 - 29
  • [9] QUADRATICALLY CONVERGENT CALCULATION OF LOCALIZED MOLECULAR-ORBITALS
    LEONARD, JM
    LUKEN, WL
    THEORETICA CHIMICA ACTA, 1982, 62 (02): : 107 - 132
  • [10] ON THE USE OF ATOM-LOCALIZED MOLECULAR-ORBITALS
    SAHINI, VE
    SAVIN, A
    ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 1981, 36 (04): : 415 - 416