TWO-DIMENSIONAL FULLY NUMERICAL-SOLUTIONS OF MOLECULAR HARTREE-FOCK EQUATIONS - LIH AND BH

被引:55
作者
LAAKSONEN, L [1 ]
PYYKKO, P [1 ]
SUNDHOLM, D [1 ]
机构
[1] SWEDISH UNIV ABO,DEPT PHYS CHEM,SF-20500 ABO 50,FINLAND
关键词
D O I
10.1016/0009-2614(83)80104-3
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
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页码:1 / 3
页数:3
相关论文
共 12 条
[1]   NUMERICAL HARTREE-FOCK-SLATER CALCULATIONS ON DIATOMIC-MOLECULES [J].
BECKE, AD .
JOURNAL OF CHEMICAL PHYSICS, 1982, 76 (12) :6037-6045
[2]  
Cade P. E., 1973, Atomic Data and Nuclear Data Tables, V12, P415, DOI 10.1016/0092-640X(73)90002-8
[3]   ELECTRIC DIPOLE MOMENT FOR FIRST- AND 2ND-ROW DIATOMIC HYDRIDE MOLECULES AH [J].
CADE, PE ;
HUO, WM .
JOURNAL OF CHEMICAL PHYSICS, 1966, 45 (03) :1063-&
[4]   GAUSSIAN BASIS SETS FOR POLARIZABILITY CALCULATIONS [J].
CHRISTIANSEN, PA ;
MCCULLOUGH, EA .
CHEMICAL PHYSICS LETTERS, 1978, 55 (03) :439-442
[5]   ACCURATE ORBITAL AMPLITUDES AT NUCLEI FROM GAUSSIAN BASIS SETS [J].
CHRISTIANSEN, PA ;
MCCULLOUGH, EA .
CHEMICAL PHYSICS LETTERS, 1978, 56 (03) :484-489
[6]  
Fischer C. Froese, 1977, HARTREE FOCK METHOD
[7]   TWO-DIMENSIONAL FULLY NUMERICAL-SOLUTIONS OF MOLECULAR SCHRODINGER-EQUATIONS .2. SOLUTION OF THE POISSON EQUATION AND RESULTS FOR SINGLET-STATES OF H-2 AND HEH+ [J].
LAAKSONEN, L ;
PYYKKO, P ;
SUNDHOLM, D .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1983, 23 (01) :319-323
[8]   TWO-DIMENSIONAL FULLY NUMERICAL-SOLUTIONS OF MOLECULAR SCHRODINGER-EQUATIONS .1. ONE-ELECTRON MOLECULES [J].
LAAKSONEN, L ;
PYYKKO, P ;
SUNDHOLM, D .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1983, 23 (01) :309-317
[9]   A NEW POSSIBILITY OF CHEMICAL BONDING - VIBRATIONAL STABILIZATION OF IHI [J].
MANZ, J ;
MEYER, R ;
POLLAK, E ;
ROMELT, J .
CHEMICAL PHYSICS LETTERS, 1982, 93 (02) :184-187
[10]   PARTIAL-WAVE SELF-CONSISTENT-FIELD METHOD FOR DIATOMIC-MOLECULES - COMPUTATIONAL FORMALISM AND RESULTS FOR SMALL MOLECULES [J].
MCCULLOUGH, EA .
JOURNAL OF CHEMICAL PHYSICS, 1975, 62 (10) :3991-3999