An interatomic potential for mercury dimer

Munro, Lindsey, Johnson, J. Karl and Jordan, Kenneth D. (2001) An interatomic potential for mercury dimer. The journal of chemical physics, 114 (13). pp. 5545-5551. ISSN 0021-9606

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Abstract

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.

Item Type:	Article
Peer-reviewed:	No
Date Deposited:	07 Sep 2010 10:48
Publisher:	American Institute of Physics
Additional Information:	Full-text of this article is not available in this e-prints service. This article was originally published [following peer-review] in Journal of Chemical Physics, published by and copyright American Institute of Physics.
Divisions:	Faculties > Science and Engineering
URI:	https://e-space.mmu.ac.uk/id/eprint/110786
DOI:	https://doi.org/10.1063/1.1351877
ISSN	0021-9606

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