COMPARATIVE CALCULATIONS OF LCAO-MOS OF THE ALLYL RADICAL

被引:17
|
作者
HIGUCHI, J
机构
来源
JOURNAL OF CHEMICAL PHYSICS | 1957年 / 26卷 / 01期
关键词
D O I
10.1063/1.1743241
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:151 / 156
页数:6
相关论文
共 50 条
  • [21] A first-principles DFT study of UN bulk and (001) surface: Comparative LCAO and PW calculations
    Evarestov, R. A.
    Bandura, A. V.
    Losev, M. V.
    Kotomin, E. A.
    Zhukovskii, Yu. F.
    Bocharov, D.
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2008, 29 (13) : 2079 - 2087
  • [22] LCAO calculations of SrTiO3 nanotubes
    Evarestov, Robert
    Bandura, Andrei
    ANNUAL CONFERENCE ON FUNCTIONAL MATERIALS AND NANOTECHNOLOGIES - FM&NT 2011, 2011, 23
  • [23] INTEGRAL APPROXIMATIONS FOR LCAO-SCF CALCULATIONS
    VAHTRAS, O
    ALMLOF, J
    FEYEREISEN, MW
    CHEMICAL PHYSICS LETTERS, 1993, 213 (5-6) : 514 - 518
  • [24] MATHURS LCAO-MO CALCULATIONS FOR PHTHALOCYANINE
    KLASINC, L
    NOWAKOWS.J
    JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (07): : 3326 - &
  • [25] Radical polymerization of allyl alcohol and allyl acetate
    Iio, Kokoro
    Kobayashi, Kentaro
    Matsunaga, Mutsuo
    POLYMERS FOR ADVANCED TECHNOLOGIES, 2007, 18 (12) : 953 - 958
  • [26] ALLYL RADICAL AND ANION
    HIRST, DM
    LINNETT, JW
    JOURNAL OF THE CHEMICAL SOCIETY, 1963, (FEB): : 1068 - &
  • [27] Model Calculations of Matrix Effects on the Conversion of Propene Radical Cations into Allyl Radicals in Halocarbon Matrices
    Salhi-Benachenhou, N.
    Alvarez-Idaboy, J. R.
    Lunell, S.
    Acta Chemica Scandinavica, 51 (02):
  • [28] POPULATION ANALYSIS BY LCAO CALCULATIONS - CHARGES AND ATOMIC MOMENTS
    RINALDI, D
    RIVAIL, JL
    BARRIOL, J
    THEORETICA CHIMICA ACTA, 1971, 22 (03): : 291 - &
  • [29] Model calculations of matrix effects on the conversion of propene radical cations into allyl radicals in halocarbon matrices
    SalhiBenachenhou, N
    AlvarezIdaboy, JR
    Lunell, S
    ACTA CHEMICA SCANDINAVICA, 1997, 51 (02): : 242 - 248
  • [30] NONEMPIRICAL SCF-LCAO-MO CALCULATIONS FOR (CH)+
    BAIRD, NC
    LEMAIRE, D
    THEORETICA CHIMICA ACTA, 1970, 17 (02): : 158 - &