TWO-DIMENSIONAL FULLY NUMERICAL-SOLUTIONS OF MOLECULAR DIRAC EQUATIONS - RESULTS FOR GROUND SINGLET-STATES OF H2 AND HEH+

被引：22

作者：

LAAKSONEN, L ^{[1
]}

GRANT, IP ^{[1
]}

机构：

[1] UNIV OXFORD,DEPT THEORET CHEM,OXFORD OX1 3TG,ENGLAND

来源：

CHEMICAL PHYSICS LETTERS | 1984年 / 112卷 / 02期

关键词：

D O I：

10.1016/0009-2614(84)85012-5

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：157 / 159

页数：3

共 15 条

[1] THE DIRAC-EQUATION IN THE ALGEBRAIC-APPROXIMATION .2. EXTENDED BASIS SET CALCULATIONS FOR HYDROGENIC ATOMS
DYALL, KG
GRANT, IP
WILSON, S
[J]. JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1984, 17 (07) : 1201 - 1209
[2] THE DIRAC-EQUATION IN THE ALGEBRAIC-APPROXIMATION .1. CRITERIA FOR THE CHOICE OF BASIS FUNCTIONS AND MINIMUM BASIS SET CALCULATIONS FOR HYDROGENIC ATOMS
DYALL, KG
GRANT, IP
WILSON, S
[J]. JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1984, 17 (02) : L45 - L50
[3] MATRIX REPRESENTATION OF OPERATOR PRODUCTS
DYALL, KG
GRANT, IP
WILSON, S
[J]. JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1984, 17 (04) : 493 - 503
[4] PIECEWISE POLYNOMIAL ELECTRONIC WAVEFUNCTIONS
GAZQUEZ, JL
SILVERSTONE, HJ
[J]. JOURNAL OF CHEMICAL PHYSICS, 1977, 67 (05) : 1887 - 1898
[5] AN ATOMIC MULTICONFIGURATIONAL DIRAC-FOCK PACKAGE
GRANT, IP
MCKENZIE, BJ
NORRINGTON, PH
MAYERS, DF
PYPER, NC
[J]. COMPUTER PHYSICS COMMUNICATIONS, 1980, 21 (02) : 207 - 231
[6] BASIS SET EXPANSION OF THE DIRAC OPERATOR WITHOUT VARIATIONAL COLLAPSE
KUTZELNIGG, W
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1984, 25 (01) : 107 - 129
[7] TWO-DIMENSIONAL FULLY NUMERICAL-SOLUTIONS OF MOLECULAR DIRAC EQUATIONS - ONE-ELECTRON MOLECULES
LAAKSONEN, L
GRANT, IP
[J]. CHEMICAL PHYSICS LETTERS, 1984, 109 (05) : 485 - 487
[8] TWO-DIMENSIONAL FULLY NUMERICAL-SOLUTIONS OF MOLECULAR HARTREE-FOCK EQUATIONS - LIH AND BH
LAAKSONEN, L
PYYKKO, P
SUNDHOLM, D
[J]. CHEMICAL PHYSICS LETTERS, 1983, 96 (01) : 1 - 3
[9] 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+
LAAKSONEN, L
PYYKKO, P
SUNDHOLM, D
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1983, 23 (01) : 319 - 323
[10] TWO-DIMENSIONAL FULLY NUMERICAL MC-SCF CALCULATIONS ON H-2 AND LIH - THE DIPOLE-MOMENT OF LIH
LAAKSONEN, L
SUNDHOLM, D
PYYKKO, P
[J]. CHEMICAL PHYSICS LETTERS, 1984, 105 (06) : 573 - 576

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