CALCULATION OF TOTAL ENERGY IN MULTIPLE SCATTERING-X ALPHA METHOD .2. NUMERICAL TECHNIQUE AND RESULTS

被引:80
作者
DANESE, JB [1 ]
机构
[1] UNIV FLORIDA,DEPT PHYS,QUANTUM THEORY PROJECT,GAINESVILLE,FL 32611
关键词
D O I
10.1063/1.1682463
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:3071 / 3080
页数:10
相关论文
共 24 条
[1]  
[Anonymous], 1961, MATH COMPUT
[2]   Self-consistent molecular Hartree-Fock-Slater calculations - II. The effect of exchange scaling in some small molecules [J].
Baerends, E. J. ;
Ros, P. .
CHEMICAL PHYSICS, 1973, 2 (01) :52-59
[3]  
BOYS SF, 1966, ADV QUANTUM CHEMISTR, V2
[4]   THEORETICAL ANALYSIS OF EFFECTS OF HYDROGENATION IN HYDROCARBONS - ACCURATE SCF MO WAVEFUNCTIONS FOR C2H2 C2H4 AND C2H6 [J].
BUENKER, RJ ;
PEYERIMHOFF, SD ;
WHITTEN, JL .
JOURNAL OF CHEMICAL PHYSICS, 1967, 46 (06) :2029-+
[5]   MOLECULAR SCHRODINGER EQUATION .2. MONTE CARLO EVALUATION OF INTEGRALS [J].
CONROY, H .
JOURNAL OF CHEMICAL PHYSICS, 1964, 41 (05) :1331-&
[7]  
DANESE JB, 1973, THESIS U FLORIDA
[8]   FORCE CONCEPT IN CHEMISTRY [J].
DEB, BM .
REVIEWS OF MODERN PHYSICS, 1973, 45 (01) :22-43
[9]   Discrete variational method for the energy-band problem with general crystal potentials [J].
Ellis, D. E. ;
Painter, G. S. .
PHYSICAL REVIEW B-SOLID STATE, 1970, 2 (08) :2887-2898
[10]   ELECTRONIC STRUCTURE OF C2 [J].
FOUGERE, PF ;
NESBET, RK .
JOURNAL OF CHEMICAL PHYSICS, 1966, 44 (01) :285-&