DIRECT FORCE CALCULATION IN THE X-ALPHA METHOD AND ITS APPLICATION TO CHEMISORPTION OF AN OXYGEN ATOM ON THE AL(111) SURFACE

被引:57
作者
SATOKO, C
机构
关键词
D O I
10.1016/0009-2614(81)80300-4
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:111 / 115
页数:5
相关论文
共 28 条
  • [1] DISCRETE VARIATIONAL X-ALPHA CLUSTER CALCULATIONS .1. APPLICATION TO METAL CLUSTERS
    ADACHI, H
    TSUKADA, M
    SATOKO, C
    [J]. JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 1978, 45 (03) : 875 - 883
  • [2] DISCRETE VARIATIONAL X-ALPHA CLUSTER CALCULATIONS .3. APPLICATION TO TRANSITION-METAL COMPLEXES
    ADACHI, H
    SHIOKAWA, S
    TSUKADA, M
    SATOKO, C
    SUGANO, S
    [J]. JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 1979, 47 (05) : 1528 - 1537
  • [3] Self-consistent molecular Hartree-Fock-Slater calculations - I. The computational procedure
    Baerends, E. J.
    Ellis, D. E.
    Ros, P.
    [J]. CHEMICAL PHYSICS, 1973, 2 (01) : 41 - 51
  • [4] A1 SURFACE RELAXATION USING SURFACE EXTENDED X-RAY-ABSORPTION FINE-STRUCTURE
    BIANCONI, A
    BACHRACH, RZ
    [J]. PHYSICAL REVIEW LETTERS, 1979, 42 (02) : 104 - 108
  • [5] ANALYTIC GRADIENTS FROM CORRELATED WAVE-FUNCTIONS VIA THE 2-PARTICLE DENSITY-MATRIX AND THE UNITARY GROUP-APPROACH
    BROOKS, BR
    LAIDIG, WD
    SAXE, P
    GODDARD, JD
    YAMAGUCHI, Y
    SCHAEFER, HF
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (08) : 4652 - 4653
  • [6] ORDERED OXYGEN OVERLAYER ASSOCIATED WITH CHEMISORPTION STATE ON AL(111)
    FLODSTROM, SA
    MARTINSSON, CWB
    BACHRACH, RZ
    HAGSTROM, SBM
    BAUER, RS
    [J]. PHYSICAL REVIEW LETTERS, 1978, 40 (13) : 907 - 910
  • [7] GRADIENT TECHNIQUES FOR OPEN-SHELL RESTRICTED HARTREE-FOCK AND MULTICONFIGURATION SELF-CONSISTENT-FIELD METHODS
    GODDARD, JD
    HANDY, NC
    SCHAEFER, HF
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (04) : 1525 - 1530
  • [8] MUFFIN-TIN ORBITALS AND TOTAL ENERGY OF ATOMIC CLUSTERS
    GUNNARSSON, O
    HARRIS, J
    JONES, RO
    [J]. PHYSICAL REVIEW B, 1977, 15 (06): : 3027 - 3038
  • [9] Huber K., 1979, MOL SPECTRA MOL STRU
  • [10] BONDING OF OXYGEN ON A1(111) - SURFACE EXTENDED X-RAY ABSORPTION FINE-STRUCTURE STUDY
    JOHANSSON, LI
    STOHR, J
    [J]. PHYSICAL REVIEW LETTERS, 1979, 43 (25) : 1882 - 1885