Premium
The effect of the iterative triple and quadruple cluster amplitudes on the adiabatic potential curve in the coupled cluster calculations of the ground electronic state of the Yb dimer
Author(s) -
Mosyagin N. S.,
Petrov A. N.,
Titov A. V.
Publication year - 2010
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22913
Subject(s) - coupled cluster , ground state , bond dissociation energy , adiabatic process , relativistic quantum chemistry , atomic physics , physics , electronic correlation , van der waals force , amplitude , dissociation (chemistry) , cluster (spacecraft) , scalar (mathematics) , potential energy , chemistry , quantum mechanics , molecule , computer science , programming language , geometry , mathematics
Abstract The dissociation energy, equilibrium internuclear distance, and spectroscopic constants for the 1 Σ g +ground state of the Yb 2 molecule are calculated. The relativistic effects are introduced through generalized relativistic effective core potentials with very high precision. The scalar relativistic coupled cluster method particularly well suited for closed‐shell van der Waals systems is used for the correlation treatment. Extensive generalized correlation basis sets were constructed and used. The relatively small corrections for high‐order cluster amplitudes and spin—orbit interactions are taken into account using smaller basis sets and the spin—orbit density functional theory. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011