Premium
Theoretical structure of the low‐laying electronic states of the molecule YBr
Author(s) -
AbdulAl S.,
Korek M.,
Allouche A. R.,
Aubert Frécon M.
Publication year - 2006
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.21199
Subject(s) - ab initio , atomic physics , molecule , yttrium , excitation , atom (system on chip) , chemistry , potential energy , physics , quantum mechanics , computer science , embedded system , oxide , organic chemistry
Abstract An ab initio CASSCF and MRCI (single and double excitation plus Davidson correction) calculation have been performed for the molecule YBr. The potential energy curves of 20 electronic states in the representation 2s+1 Λ (+/−) (neglecting the spin‐orbit effects) and 41 states in the representation Ω (+/−) [including the spin‐orbit (SO) effects] have been calculated along with the corresponding spectroscopic constants. The SO effects are taken into account via a semi‐empirical SO pseudo‐potential for the yttrium atom, while they have been neglected for bromine. Very good agreement is displayed by comparing the present results with those obtained experimentally, up to now, of the three states X 1 Σ + , (1) 2 Π, and (2) 1 Σ + . New results have been obtained for 17 states 2s+1 Λ (+/−) , and their SO components yet not observed or calculated. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007