An interatomic potential for mercury dimer

The potential energy curve of the ground electronic state of the Hg dimer has been calculated using the CCSD(T) procedure and relativistic effective core potentials. The calculated binding energy (0.047 eV) and equilibrium separation (3.72 Å) are in excellent agreement with experiment. A variety of...

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Bibliographic Details
Published in:The Journal of chemical physics 2001-04, Vol.114 (13), p.5545-5551
Main Authors: Munro, Lindsey J., Johnson, J. Karl, Jordan, Kenneth D.
Format: Article
Language:English
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Summary:The potential energy curve of the ground electronic state of the Hg dimer has been calculated using the CCSD(T) procedure and relativistic effective core potentials. The calculated binding energy (0.047 eV) and equilibrium separation (3.72 Å) are in excellent agreement with experiment. A variety of properties, including the second virial coefficient, rotational and vibrational spectroscopic constants, and vibrational energy levels, have been calculated using this interatomic potential and agreement with experiment is good overall.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.1351877