AN APPROXIMATE METHOD TO INCORPORATE SPIN ORBIT EFFECTS INTO CALCULATIONS USING EFFECTIVE CORE POTENTIALS

被引：36

作者：

WADT, WR

机构：

来源：

CHEMICAL PHYSICS LETTERS | 1982年 / 89卷 / 03期

关键词：

D O I：

10.1016/0009-2614(82)80050-X

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：245 / 248

页数：4

相关论文

共 22 条

[11] HUZINAGA S, 1971, APPROXIMATE ATOMIC W, V2
[12] 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
[13] ABINITIO EFFECTIVE CORE POTENTIALS - REDUCTION OF ALL-ELECTRON MOLECULAR-STRUCTURE CALCULATIONS TO CALCULATIONS INVOLVING ONLY VALENCE-ELECTRONS
KAHN, LR
BAYBUTT, P
TRUHLAR, DG
[J]. JOURNAL OF CHEMICAL PHYSICS, 1976, 65 (10) : 3826 - 3853
[14] THEORETICAL TREATMENT OF THE SPIN-ORBIT-COUPLING IN THE RARE-GAS OXIDES NEO, ARO, KRO, AND XEO
LANGHOFF, SR
[J]. JOURNAL OF CHEMICAL PHYSICS, 1980, 73 (05) : 2379 - 2386
[15] ABINITIO EFFECTIVE CORE POTENTIALS INCLUDING RELATIVISTIC EFFECTS .1. FORMALISM AND APPLICATIONS TO XE AND AU ATOMS
LEE, YS
ERMLER, WC
PITZER, KS
[J]. JOURNAL OF CHEMICAL PHYSICS, 1977, 67 (12) : 5861 - 5876
[16] RAFFENET.RC, 1973, J CHEM PHYS, V58, P4452, DOI 10.1063/1.1679007
[17] RAFFENETTI RC, 1975, INT J QUANT CHEM, V95, P289
[18] THE SHAPE AND HAMILTONIAN CONSISTENT (SHC) EFFECTIVE POTENTIALS
RAPPE, AK
SMEDLEY, TA
GODDARD, WA
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1981, 85 (12) : 1662 - 1666
[19] Schaefer III H. F., 1977, MODERN THEORETICAL C, V3
[20] ABINITIO EFFECTIVE SPIN-ORBIT OPERATORS FOR USE IN ATOMIC AND MOLECULAR-STRUCTURE CALCULATIONS - RESULTS FOR CARBON AND SILICON
STEVENS, WJ
KRAUSS, M
[J]. CHEMICAL PHYSICS LETTERS, 1982, 86 (03) : 320 - 324