NUMERICAL HARTREE-FOCK-SLATER CALCULATIONS ON DIATOMIC-MOLECULES

被引:126
作者
BECKE, AD [1 ]
机构
[1] MCMASTER UNIV,DEPT PHYS,HAMILTON L8S 4M1,ONTARIO,CANADA
关键词
D O I
10.1063/1.442958
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:6037 / 6045
页数:9
相关论文
共 54 条
[1]  
Ahlberg J. H., 1967, THEORY SPLINES THEIR
[2]   MUFFIN-TIN ORBITALS AND MOLECULAR CALCULATIONS - GENERAL FORMALISM [J].
ANDERSEN, OK ;
WOOLLEY, RG .
MOLECULAR PHYSICS, 1973, 26 (04) :905-927
[3]  
Arfken G., 1970, MATH METHODS PHYS
[4]   Self-consistent molecular Hartree-Fock-Slater calculations - I. The computational procedure [J].
Baerends, E. J. ;
Ellis, D. E. ;
Ros, P. .
CHEMICAL PHYSICS, 1973, 2 (01) :41-51
[5]   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
[6]  
BAERENDS EJ, 1978, INT J QUANTUM CHEM, V12, P169
[7]   SELF-CONSISTENT MOLECULAR HARTREE-FOCK-SLATER CALCULATIONS .3. INFLUENCE OF NON-SPHERICAL CONTRIBUTIONS TO ELECTRON-DENSITY AND POTENTIALS [J].
BAERENDS, EJ ;
ROS, P .
CHEMICAL PHYSICS, 1975, 8 (03) :412-418
[8]  
BECKE AD, 1981, THESIS MCMASTER U HA
[9]  
BILLINGS.FP, 1974, J CHEM PHYS, V60, P4130, DOI 10.1063/1.1680880
[10]   STUDY OF THE GROUND-STATES AND IONIZATION ENERGIES OF H-2, C2, N2, F2, AND CO MOLECULES BY THE VARIATIONAL CELLULAR METHOD [J].
BRESCANSIN, LM ;
LEITE, JR ;
FERREIRA, LG .
JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (12) :4923-4930