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Published in

Elsevier, Computational and Theoretical Chemistry, (1040-1041), p. 72-83

DOI: 10.1016/j.comptc.2014.04.013

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MR-ccCA: A Route for Accurate Ground and Excited State Potential Energy Curves and Spectroscopic Properties for Third-Row Diatomic Molecules

Journal article published in 2014 by Christopher South, George Schoendorff ORCID, Angela K. Wilson ORCID
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

The potential energy curves for diatomic molecules containing third-row elements were examined using the multi-reference correlation consistent composite approach (MR-ccCA) to determine the applicability of the new approach for these systems. Remarkably smooth potential energy curves resulted, though the methodology was not designed, per se, for potential energy curves, particularly due to the additive nature of the methodology. A number of properties have been considered including the dissociation energy D-o, well depth D-e, equilibrium bond length r(e), vibrational constants (omega(e), omega(e)chi(e)) and rotational constants (B-e, alpha(e)) and these properties have been compared with the experimental values for the ground state diatomics. Additionally, potential energy curves and spectroscopic properties of several of the lowest excited states of As-2 have been determined, with the addition of transition energies T-e and the determinations have been compared to experimental and theoretical values.