TY - JOUR

T1 - Generalized relativistic effective core potential and relativistic coupled cluster calculation of the spectroscopic constants for the HgH molecule and its cation

AU - Mosyagin, Nikolai S.

AU - Titov, Anatoly V.

AU - Eliav, Ephraim

AU - Kaldor, Uzi

PY - 2001/8/1

Y1 - 2001/8/1

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0035424578&partnerID=8YFLogxK

U2 - 10.1063/1.1385365

DO - 10.1063/1.1385365

M3 - Article

AN - SCOPUS:0035424578

VL - 115

SP - 2007

EP - 2013

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 5

ER -