ABINITIO RELATIVISTIC EFFECTIVE POTENTIALS WITH SPIN ORBIT OPERATORS .3. RB THROUGH XE

被引：777

作者：

LAJOHN, LA ^{[1
]}

CHRISTIANSEN, PA ^{[1
]}

ROSS, RB ^{[1
]}

ATASHROO, T ^{[1
]}

ERMLER, WC ^{[1
]}

机构：

[1] STEVENS INST TECHNOL,DEPT CHEM & CHEM ENGN,HOBOKEN,NJ 07030

来源：

JOURNAL OF CHEMICAL PHYSICS | 1987年 / 87卷 / 05期

关键词：

D O I：

10.1063/1.453069

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：2812 / 2824

页数：13

共 19 条

[1] Balasubramanian K., 1987, ADV CHEM PHYS, V67, P287
[2] IMPROVED ABINITIO EFFECTIVE CORE POTENTIALS FOR MOLECULAR CALCULATIONS
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[J]. ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 1985, 36 : 407 - 432
[4] APPROXIMATE RELATIVISTIC CORRECTIONS TO ATOMIC RADIAL WAVE-FUNCTIONS
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[J]. JOURNAL OF THE OPTICAL SOCIETY OF AMERICA, 1976, 66 (10) : 1010 - 1014
[5] MULTICONFIGURATION RELATIVISTIC DIRAC-FOCK PROGRAM
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[J]. COMPUTER PHYSICS COMMUNICATIONS, 1975, 9 (01) : 31 - 45
[6] ABINITIO EFFECTIVE CORE POTENTIALS INCLUDING RELATIVISTIC EFFECTS - A PROCEDURE FOR THE INCLUSION OF SPIN-ORBIT-COUPLING IN MOLECULAR WAVEFUNCTIONS
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CHRISTIANSEN, PA
PITZER, KS
[J]. CHEMICAL PHYSICS LETTERS, 1981, 81 (01) : 70 - 74
[7] HAY PJ, 1985, J CHEM PHYS, V82, P270, DOI 10.1063/1.448799
[8] HAY PJ, 1985, J CHEM PHYS, V82, P299, DOI [10.1063/1.448799, 10.1063/1.448800]
[9] ABINITIO RELATIVISTIC EFFECTIVE POTENTIALS WITH SPIN-ORBIT OPERATORS .2. K THROUGH KR
HURLEY, MM
PACIOS, LF
CHRISTIANSEN, PA
ROSS, RB
ERMLER, WC
[J]. JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (12) : 6840 - 6853
[10] 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

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