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- W1890181138 abstract "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." @default.
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- W1890181138 date "2001-01-08" @default.
- W1890181138 modified "2023-09-23" @default.
- W1890181138 title "GRECP/RCC calculation of the spectroscopic constants for the HgH molecule and its cation" @default.
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- W1890181138 hasPublicationYear "2001" @default.
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