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
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.
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页码:2325 / 2331
页数:7
相关论文
共 26 条
  • [1] Morse M.D., Chem. Rev, 86, (1986)
  • [2] Blalasubramanian K., Chem. Rev, 89, (1989)
  • [3] Koutecky V.B., Fantucci P., Koutecky J., Chem. Rev, 91, (1991)
  • [4] Koutecky V.B., Fantucci P., Koutecky J., Phys, Rev, B, 37, (1986)
  • [5] Ekardt W., Phys. Rev. B, 29, (1984)
  • [6] Penzar Z., Ekardt W., Z Phys. D, 17, (1990)
  • [7] Mattin T.P., Bergmann T., Gohlich H., Lange T., Phys. Rev. Leu, 65, (1990)
  • [8] Brechignac C., Broyer M., Cahuzac P., Delacretaz G., Labastie P., Wolf J.P., Woste L., Phys. Rev.Leu, 60, (1988)
  • [9] Rademann K., Kaiser B., Even U., Hensel F., Phys. Rev. Lett, 59, (1987)
  • [10] Kaiser B., Rademann K., Phys. Rev. Lett, 69, (1992)