All-electron Dirac-Fock-Slater SCF calculations for electronic and geometric structures of the Hg2and Hg3molecules
- 28 June 1995
- journal article
- Published by IOP Publishing in Journal of Physics B: Atomic, Molecular and Optical Physics
- Vol. 28 (12) , 2325-2331
- https://doi.org/10.1088/0953-4075/28/12/004
Abstract
The electronic and geometrical structure of neutral and cationic Hg2 and Hg3 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.Keywords
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