GRECP/RCC calculation of the spectroscopic constants for the HgH molecule and its cation

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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 wavenumbers in excitation energies and vibrational frequencies, and proportionately for other properties. Comparison with previous calculations is also presented.
14 pages, REVTeX style (Minor changes in the text and tables were made) Accepted for publication in J.Chem.Phys

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Chemical Physics

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http://salesiana.dossiersoluciones.com/handle/123456789/83943

Consulte el texto completo en el siguiente enlace:

https://arxiv.org/abs/physics/0101047
 http://arxiv.org/abs/physics/0101047

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arXiv