ACCURATE HARTREE-FOCK-SLATER CALCULATIONS ON SMALL DIATOMIC-MOLECULES WITH THE FINITE-ELEMENT METHOD

被引：22

作者：

HEINEMANN, D

FRICKE, B

KOLB, D

机构：

来源：

CHEMICAL PHYSICS LETTERS | 1988年 / 145卷 / 02期

关键词：

D O I：

10.1016/0009-2614(88)80163-5

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

页码：125 / 127

页数：3

共 7 条

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PYYKKO, P .

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[3] TWO-DIMENSIONAL FULLY NUMERICAL-SOLUTIONS OF MOLECULAR HARTREE-FOCK EQUATIONS - LIH AND BH [J].

LAAKSONEN, L ;

PYYKKO, P ;

SUNDHOLM, D .

CHEMICAL PHYSICS LETTERS, 1983, 96 (01) :1-3

[4] FULLY NUMERICAL HARTREE-FOCK METHODS FOR MOLECULES [J].

LAAKSONEN, L ;

PYYKKO, P ;

SUNDHOLM, D .

COMPUTER PHYSICS REPORTS, 1986, 4 (05) :313-344

[5] 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

[6]

SCHAEFER HF, 1984, QUANTUM CHEM

[7] H-2+ CORRELATION DIAGRAM FROM FINITE-ELEMENT CALCULATIONS [J].

SCHULZE, W ;

KOLB, D .

CHEMICAL PHYSICS LETTERS, 1985, 122 (03) :271-275

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