Manchester Metropolitan University's Research Repository

An interatomic potential for mercury dimer

Munro, Lindsey and 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

Full text not available from this repository.


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.

Impact and Reach


Activity Overview

Additional statistics for this dataset are available via IRStats2.


Actions (login required)

View Item View Item