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

Nikolai S. Mosyagin*, Anatoly V. Titov, Ephraim Eliav, Uzi Kaldor

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

Generalized relativistic effective core potentials (GRECP) were used in the framework of the Fock-space relativistic coupled-cluster method to calculate the spectroscopic constants of HgH and HgH+ ground states as well as HgH low excited states. Some 21 electrons were treated explicitly in the molecule, of which 19 were correlated by relativistic coupled cluster (RCC). Basis set superposition errors were evaluated by counterpoise correction, and contributions of triple excitations of the external electrons were estimated in a reduced basis. The resulting spectroscopic constants of the HgH and HgH+ states show excellent agreement with experiment.

Original languageEnglish
Pages (from-to)2007-2013
Number of pages7
JournalJournal of Chemical Physics
Volume115
Issue number5
DOIs
StatePublished - 1 Aug 2001

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