TWO-DIMENSIONAL FULLY NUMERICAL-SOLUTIONS OF MOLECULAR SCHRODINGER-EQUATIONS .1. ONE-ELECTRON MOLECULES

被引:79
作者
LAAKSONEN, L
PYYKKO, P
SUNDHOLM, D
机构
关键词
D O I
10.1002/qua.560230126
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:309 / 317
页数:9
相关论文
共 33 条
[1]  
Abramowitz M., 1968, HDB MATH FUNCTIONS
[2]   A NUMERICAL MULTICONFIGURATION SELF-CONSISTENT-FIELD METHOD FOR DIATOMIC-MOLECULES [J].
ADAMOWICZ, L ;
MCCULLOUGH, EA .
JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (05) :2475-2476
[3]   NUMERICAL HARTREE-FOCK-SLATER CALCULATIONS ON DIATOMIC-MOLECULES [J].
BECKE, AD .
JOURNAL OF CHEMICAL PHYSICS, 1982, 76 (12) :6037-6045
[4]  
BOTTCHER C, 1981, INT J QUAN CHEM, V15, P671
[5]   NUMERICAL COUPLED HARTREE-FOCK PARALLEL POLARIZABILITIES FOR FH AND CO [J].
CHRISTIANSEN, PA ;
MCCULLOUGH, EA .
CHEMICAL PHYSICS LETTERS, 1977, 51 (03) :468-472
[6]   NUMERICAL HARTREE-FOCK CALCULATIONS FOR N-2, FH, AND CO - COMPARISON WITH OPTIMIZED LCAO RESULTS [J].
CHRISTIANSEN, PA ;
MCCULLOUGH, EA .
JOURNAL OF CHEMICAL PHYSICS, 1977, 67 (05) :1877-1882
[7]  
DEFRANCESCHI M, 1981, THESIS ORSAY
[8]   APPLICATION OF THE FERMI-THOMAS MODEL IN COMPUTING THE DIPOLE MOMENT OF IODINE CHLORIDE [J].
GLAZER, H ;
REISS, H .
JOURNAL OF CHEMICAL PHYSICS, 1953, 21 (05) :903-907
[9]   CALCULATION OF THE DIPOLE MOMENT OF THE CARBON-HYDROGEN BOND IN METHANE BY THE THOMAS-FERMI METHOD [J].
GLAZER, H ;
REISS, H .
JOURNAL OF CHEMICAL PHYSICS, 1955, 23 (05) :937-941
[10]   ELECTRON DENSITIES FOR HOMONUCLEAR DIATOMIC MOLECULES FROM THOMAS-FERMI-DIRAC THEORY [J].
GOODISMAN, J .
PHYSICAL REVIEW A-GENERAL PHYSICS, 1971, 3 (06) :1819-+