ALL-ELECTRON RELATIVISTIC DIRAC-FOCK-SLATER SELF-CONSISTENT-FIELD CALCULATIONS OF THE SINGLY CHARGED DIATOMIC TRANSITION-METAL-(FE,CO,NI,CU,ZN) ARGON MOLECULES

被引：6

作者：

BASTUG, T ^{[1
]}

SEPP, WD ^{[1
]}

FRICKE, B ^{[1
]}

JOHNSON, E ^{[1
]}

BARSHICK, CM ^{[1
]}

机构：

[1] OAK RIDGE NATL LAB, DIV CHEM & ANALYT SCI, OAK RIDGE, TN 37831 USA

来源：

PHYSICAL REVIEW A | 1995年 / 52卷 / 04期

关键词：

D O I：

10.1103/PhysRevA.52.2734

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

The spectroscopic constants of the singly charged diatomic transition-metal-(Fe, Co, Ni, Cu, Zn) argon adduct ions are calculated within the relativistic Dirac-Fock-Slater (DFS) self-consistent-field method. Numerical solutions of the atomic Dirac-Fock-Slater equations are taken as basis functions. A variationally consistent potential approximation has been used to obtain potential-energy curves. The comparison of our results and other theoretical results with experimental values shows that the DFS method is quite suitable for calculations on such systems.

引用

页码：2734 / 2736

页数：3

共 5 条

[1] ALL-ELECTRON RELATIVISTIC SELF-CONSISTENT-FIELD CALCULATIONS FOR CO AND CO+
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[2] Ab initio all-electron fully relativistic Dirac-Fock self-consistent field calculations for molecules of superheavy elements:: Seaborgium hexabromide
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[3] Ab initio all-electron fully relativistic Dirac-Fock self-consistent field calculations for UCl6
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[4] RELATIVISTIC SELF-CONSISTENT-FIELD METHODS FOR MOLECULES .3. ALL-ELECTRON CALCULATIONS ON DIATOMICS HI, HI+, ATH, AND ATH+
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[J]. JOURNAL OF CHEMICAL PHYSICS, 1992, 97 (04): : 2271 - 2275
[5] All-electron X(alpha) self-consistent-field calculations of relativistic effects in the molecular properties of Tl-2, Pb-2, and Bi-2 molecules
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Rashid, K
Sepp, WD
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[J]. PHYSICAL REVIEW A, 1997, 55 (03): : 1760 - 1764

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