Generalized relativistic effective core potential and relativistic coupled cluster calculation of the spectroscopic constants for the HgH molecule and its cation

Details Generalized relativistic effective core potential and relativistic coupled cluster calculation of the spectroscopic constants for the HgH molecule and its cation Generalized relativistic effective core potential and relativistic coupled cluster calculation of the spectroscopic constants for the HgH molecule and its cation

Aug 2001

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2001jchph.115.2007m&link_type=abstract

Journal of Chemical Physics, Volume 115, Issue 5, pp. 2007-2013 (2001).

Physics

Chemical Physics

16

Relativistic And Quantum Electrodynamic Effects In Atoms And Molecules, Coupled-Cluster Theory

Scientific paper

Generalized relativistic effective core potential (GRECP) calculations of spectroscopic constants of the HgH molecule ground and low excited states and the HgH+ cation ground state are carried out, with correlation included by the Fock-space relativistic coupled cluster (RCC) method. Basis set superposition errors (BSSE) are estimated and discussed. It is demonstrated that connected triple excitations of the 13 outermost electrons are necessary to obtain accurate results for mercury hydride. Spectroscopic constants derived from potential curves which include these terms are in very good agreement with experiment, with errors of a few mbohr in Re, tens of wave numbers in excitation energies and vibrational frequencies, and proportionately for other properties. Comparison with previous calculations is also presented.

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