ON THE CHOICE OF GAUSSIAN 4F FUNCTIONS FOR USE IN CALCULATIONS ON TRANSITION-METAL COMPOUNDS

被引：8

作者：

WALCH, SP ^{[1
]}

BAUSCHLICHER, CW ^{[1
]}

机构：

[1] NASA,AMES RES CTR,MOFFETT FIELD,CA 94035

来源：

CHEMICAL PHYSICS LETTERS | 1984年 / 105卷 / 02期

关键词：

D O I：

10.1016/0009-2614(84)85643-2

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：171 / 174

页数：4

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[1] ON CORRELATION IN THE 1ST ROW TRANSITION-METAL ATOMS
BAUSCHLICHER, CW
WALCH, SP
PARTIDGE, H
[J]. JOURNAL OF CHEMICAL PHYSICS, 1982, 76 (02) : 1033 - 1039
[2] GAUSSIAN BASIS SETS FOR MOLECULAR CALCULATIONS - REPRESENTATION OF 3D ORBITALS IN TRANSITION-METAL ATOMS
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[3] F-TYPE FUNCTIONS IN THE ORBITAL BASIS FOR CALCULATING MOLECULAR-INTERACTIONS INVOLVING D-ELECTRONS - CR-2 AND MO-2
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[J]. CHEMICAL PHYSICS LETTERS, 1983, 101 (02) : 144 - 148
[4] SMALL GAUSSIAN EXPANSIONS OF SLATER-TYPE ORBITALS
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[J]. JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (01) : 431 - &
[5] GAUSSIAN BASIS SET FOR MOLECULAR WAVEFUNCTIONS CONTAINING THIRD-ROW ATOMS
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[J]. JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (03) : 1033 - &
[6] THEORETICAL EVIDENCE FOR MULTIPLE ONE-ELECTRON 3D BONDING IN A 1ST ROW TRANSITION-METAL DIMER - THE 5-SIGMA-U- STATE OF SC2
WALCH, SP
BAUSCHLICHER, CW
[J]. JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (07) : 3590 - 3591
[7] CAS SCF CI CALCULATIONS FOR THE 3-SIGMA-G-, 1-SIGMA-G+,AND 5-DELTA-U STATES OF SC-2
WALCH, SP
BAUSCHLICHER, CW
[J]. CHEMICAL PHYSICS LETTERS, 1983, 94 (03) : 290 - 295