ABINITIO EFFECTIVE SPIN-ORBIT OPERATORS FOR USE IN ATOMIC AND MOLECULAR-STRUCTURE CALCULATIONS - RESULTS FOR CARBON AND SILICON

被引：36

作者：

STEVENS, WJ

KRAUSS, M

机构：

来源：

CHEMICAL PHYSICS LETTERS | 1982年 / 86卷 / 03期

关键词：

D O I：

10.1016/0009-2614(82)80214-5

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

收藏

页码：320 / 324

页数：5

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共 15 条

[1] RELATIVISTIC EFFECTS IN ABINITIO EFFECTIVE CORE POTENTIAL STUDIES OF HEAVY-METAL COMPOUNDS - APPLICATION TO HGCL2, AUCL, AND PTH
BASCH, H
TOPIOL, S
[J]. JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (02) : 802 - 814
[2] THEORY OF SPIN-ORBIT COUPLING IN ATOMS .2. COMPARISON OF THEORY WITH EXPERIMENT
BLUME, M
WATSON, RE
[J]. PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1963, 271 (1344) : 565 - +
[3] IMPROVED ABINITIO EFFECTIVE CORE POTENTIALS FOR MOLECULAR CALCULATIONS
CHRISTIANSEN, PA
LEE, YS
PITZER, KS
[J]. JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (11) : 4445 - 4450
[4] ELECTRONIC-STRUCTURE FOR THE GROUND-STATE OF T1H FROM RELATIVISTIC MULTICONFIGURATION SCF CALCULATIONS
CHRISTIANSEN, PA
PITZER, KS
[J]. JOURNAL OF CHEMICAL PHYSICS, 1980, 73 (10) : 5160 - 5163
[5] MULTICONFIGURATION RELATIVISTIC DIRAC-FOCK PROGRAM
DESCLAUX, JP
[J]. COMPUTER PHYSICS COMMUNICATIONS, 1975, 9 (01) : 31 - 45
[6] DESCLAUX JP, 1981, ANL80126 ARG NAT LAB
[7] ABINITIO EFFECTIVE CORE POTENTIALS INCLUDING RELATIVISTIC EFFECTS - A PROCEDURE FOR THE INCLUSION OF SPIN-ORBIT-COUPLING IN MOLECULAR WAVEFUNCTIONS
ERMLER, WC
LEE, YS
CHRISTIANSEN, PA
PITZER, KS
[J]. CHEMICAL PHYSICS LETTERS, 1981, 81 (01) : 70 - 74
[8] Grant I. P., 1970, Advances in Physics, V19, P747, DOI 10.1080/00018737000101191
[9] RELATIVISTIC EFFECTS IN ABINITIO EFFECTIVE CORE POTENTIALS FOR MOLECULAR CALCULATIONS - APPLICATIONS TO URANIUM ATOM
KAHN, LR
HAY, PJ
COWAN, RD
[J]. JOURNAL OF CHEMICAL PHYSICS, 1978, 68 (05) : 2386 - 2397
[10] ABINITIO EFFECTIVE CORE POTENTIALS INCLUDING RELATIVISTIC EFFECTS .5. SCF CALCULATIONS WITH OMEGA-OMEGA COUPLING INCLUDING RESULTS FOR AU2+, TIH, PBS, AND PBSE
LEE, YS
ERMLER, WC
PITZER, KS
[J]. JOURNAL OF CHEMICAL PHYSICS, 1980, 73 (01) : 360 - 366