AB-INITIO MO LCAO UHF CALCULATIONS OF STABILITY IN DIMERIC ETHYLENE RADICAL IONS

被引:14
|
作者
ALMLOF, J
LUND, A
THUOMAS, KA
机构
[1] UNIV STOCKHOLM,INST THEORET PHYS,STOCKHOLM,SWEDEN
[2] SWEDISH RES COUNCILS LAB,NYKOPING,SWEDEN
[3] AB ATOMENERGI,STUDSVIK,NYKOPING,SWEDEN
关键词
D O I
10.1016/0009-2614(75)85198-0
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:190 / 192
页数:3
相关论文
共 50 条
  • [41] QUANTUM CHEMICAL CALCULATIONS ON BORON HYDRIDES AND CARBORANES BY LCAO-MO-SCF CALCULATIONS (AB-INITIO AND MODPOT) AND BY MS-XALPHA METHOD
    KAUFMAN, JJ
    POPKIE, HE
    PRESTON, HJT
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1977, 173 (MAR20): : 173 - 173
  • [42] AB-INITIO CALCULATIONS ON PORPHIN
    ALMLOF, J
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1974, 8 (06) : 915 - 924
  • [43] ACETONE, AB-INITIO CALCULATIONS
    ALLINGER, NL
    HICKEY, MJ
    TETRAHEDRON, 1972, 28 (08) : 2157 - &
  • [44] AB-INITIO CALCULATIONS ON UREA
    ELBERT, ST
    DAVIDSON, ER
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1974, 8 (06) : 857 - 892
  • [45] Ab-initio ZORA calculations
    Faas, S
    Snijders, JG
    van Lenthe, JH
    QUANTUM SYSTEMS IN CHEMISTRY AND PHYSICS, VOL 1: BASIC PROBLEMS AND MODEL SYSTEMS, 2000, 2 : 251 - 261
  • [46] CORRELATION OF AB-INITIO AND SEMIEMPIRICAL MO CALCULATIONS AND CHEMICAL-REACTIVITY FOR N-ARYLNITRENIUM IONS
    LIN, J
    KAHLEY, MJ
    NOVAK, M
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1993, 206 : 392 - ORGN
  • [47] Magnetic ordering of Vn/Mo(001) systems:: Ab-initio calculations
    Hamad, B. A.
    SURFACE SCIENCE, 2007, 601 (21) : 4944 - 4952
  • [48] USE OF MIXED BASIS METHOD FOR AB-INITIO SCF MO CALCULATIONS
    COOK, DB
    DACRE, PD
    DODDS, JL
    ELDER, M
    THEORETICA CHIMICA ACTA, 1971, 22 (02): : 167 - +
  • [49] AB-INITIO AND DENSITY-FUNCTIONAL CALCULATIONS ON ETHYLENE-GLYCOL
    OIE, T
    TOPOL, IA
    BURT, SK
    JOURNAL OF PHYSICAL CHEMISTRY, 1994, 98 (04): : 1121 - 1128
  • [50] Ab initio calculations on excited molecular ions of ethylene and acetylene
    Davidson, ER
    Wang, YA
    AUSTRALIAN JOURNAL OF PHYSICS, 1996, 49 (02): : 247 - 260