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

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