dorsal/arxiv
View SchemaGRECP/RCC calculation of the spectroscopic constants for the HgH molecule and its cation
| Authors | N. Mosyagin, A. Titov, E. Eliav, U. Kaldor |
|---|---|
| Categories | |
| ArXiv ID | physics/0101047 |
| URL | https://arxiv.org/abs/physics/0101047 |
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.
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"abstract": "Generalized relativistic effective core potential (GRECP) calculations of\nspectroscopic constants of the HgH molecule ground and low excited states and\nthe HgH+ cation ground state are carried out, with correlation included by the\nFock-space relativistic coupled cluster (RCC) method. Basis set superposition\nerrors (BSSE) are estimated and discussed. It is demonstrated that connected\ntriple excitations of the 13 outermost electrons are necessary to obtain\naccurate results for mercury hydride. Spectroscopic constants derived from\npotential curves which include these terms are in very good agreement with\nexperiment, with errors of a few mbohr in Re, tens of wavenumbers in excitation\nenergies and vibrational frequencies, and proportionately for other properties.\nComparison with previous calculations is also presented.",
"arxiv_id": "physics/0101047",
"authors": [
"N. Mosyagin",
"A. Titov",
"E. Eliav",
"U. Kaldor"
],
"categories": [
"physics.chem-ph"
],
"title": "GRECP/RCC calculation of the spectroscopic constants for the HgH molecule and its cation",
"url": "https://arxiv.org/abs/physics/0101047"
},
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