UNRESTRICTED HARTREE-FOCK CALCULATION OF FORCE CONSTANTS AND VIBRATIONAL FREQUENCIES OF HCO RADICAL

被引:74
|
作者
BOTSCHWINA, P [1 ]
机构
[1] UNIV MAINZ, LEHRSTUHL PHYS CHEM, MAINZ, WEST GERMANY
关键词
D O I
10.1016/0009-2614(74)80141-7
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:98 / 101
页数:4
相关论文
共 50 条
  • [21] THERE ARE NO UNFILLED SHELLS IN UNRESTRICTED HARTREE-FOCK THEORY
    BACH, V
    LIEB, EH
    LOSS, M
    SOLOVEJ, JP
    PHYSICAL REVIEW LETTERS, 1994, 72 (19) : 2981 - 2983
  • [22] UNRESTRICTED HARTREE-FOCK PERTURBATION-THEORY
    BURROWS, BL
    THEORETICA CHIMICA ACTA, 1973, 28 (02): : 179 - 191
  • [23] SPIN CONTAMINATION IN UNRESTRICTED HARTREE-FOCK CALCULATIONS
    SCHUG, JC
    PHILLIPS, DH
    JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (04): : 1616 - 1624
  • [24] Qualitative breakdown of the unrestricted Hartree-Fock energy
    Mori-Sanchez, Paula
    Cohen, Aron J.
    JOURNAL OF CHEMICAL PHYSICS, 2014, 141 (16):
  • [25] UNRESTRICTED HARTREE-FOCK CALCULATION OF THE IONIZATION-POTENTIAL OF SMALL HGN CLUSTERS
    ALIGIA, AA
    GARCIA, ME
    BENNEMANN, KH
    EUROPHYSICS LETTERS, 1993, 21 (02): : 177 - 182
  • [26] DENSITY FUNCTIONALS IN UNRESTRICTED HARTREE-FOCK THEORY
    PAYNE, PW
    JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (01): : 490 - 496
  • [27] MULTIPLE SOLUTIONS OF UNRESTRICTED HARTREE-FOCK EQUATIONS - THE SNH+ RADICAL AS AN EXAMPLE
    REDONDO, P
    FLORES, JR
    LARGOCABRERIZO, J
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 1989, 10 (03) : 295 - 301
  • [28] UNRESTRICTED HARTREE-FOCK SPIN DENSITY DISTRIBUTIONS IN NITRO AROMATIC RADICAL ANIONS
    NANDA, DN
    SUBRAMAN.J
    NARASIMH.PT
    THEORETICA CHIMICA ACTA, 1971, 22 (04): : 369 - &
  • [29] Extensive Hartree-Fock + BCS calculation with Skyrme SIII force
    Tajima, N.
    Takahara, S.
    Onishi, N.
    Nuclear Physics, Section A, 603 (01):
  • [30] Efficient vibrational analysis for unrestricted Hartree-Fock based on the fragment molecular orbital method
    Nakata, Hiroya
    Fedorov, Dmitri G.
    Yokojima, Satoshi
    Kitaura, Kazuo
    Nakamura, Shinichiro
    CHEMICAL PHYSICS LETTERS, 2014, 603 : 67 - 74