ALL-ELECTRON DIRAC-FOCK-SLATER SCF CALCULATIONS FOR ELECTRONIC AND GEOMETRIC STRUCTURES OF THE HG-2 AND HG-3 MOLECULES

被引：51

作者：

BASTUG, T ^{[1
]}

SEPP, WD ^{[1
]}

KOLB, D ^{[1
]}

FRICKE, B ^{[1
]}

BAERENDS, EJ ^{[1
]}

TEVELDE, G ^{[1
]}

机构：

[1] VRIJE UNIV AMSTERDAM,SCHEIKUNDIG LAB,1081 HV AMSTERDAM,NETHERLANDS

来源：

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS | 1995年 / 28卷 / 12期

关键词：

D O I：

10.1088/0953-4075/28/12/004

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

The electronic and geometrical structure of neutral and cationic Hg-2 and Hg-3 molecules are calculated using the all-electron Dirac-Fock-Slater SCF method, with relativistic numerical atomic basis functions. An improved calculation of the direct Coulomb potential has been taken into account in order to get a numerically accurate potential energy surface. The binding, ionization and excitation energies have been compared with experimental results as well as other theoretical results.

引用

页码：2325 / 2331

页数：7

共 17 条

[11] Relativistic all-electron Dirac-Fock-Breit calculations on xenon fluorides (XeFn, n=1, 2, 4, 6)
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[13] STUDY OF ELECTRONIC STRUCTURE OF MOLECULES .8. ALL-ELECTRON SCF WAVEFUNCTIONS FOR PYRIDINE POSITIVE ION 2A2
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[15] ALL-ELECTRON MOLECULAR DIRAC-HARTREE-FOCK CALCULATIONS - PROPERTIES OF THE XH4 AND XH2 MOLECULES AND THE REACTION ENERGY XH4-]XH2+H2, X = SI, GE, SN, PB
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[16] An Insight into the Structural, Electronic and Transport Characteristics of XIn2S4 (X = Zn, Hg) Thiospinels using a Highly Accurate All-Electron FP-LAPW plus Lo Method
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Saeed, M. A.
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[17] APPROXIMATE MOLECULAR-ORBITAL THEORY - ESE MO FORMALISM .3. PARAMETRIZATION FOR ALL-ELECTRON OR VALENCE-ELECTRON CALCULATIONS USING ACCURATE STF BASES FOR MOLECULES CONTAINING 1ST, 2ND, AND 3RD ROW ATOMS - SO2 RESULTS
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CHEMICAL PHYSICS, 1974, 6 (03) : 419 - 430

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