Premium
Theoretical electronic structure of the molecule ScBr
Author(s) -
Korek M.,
Hamdan A.
Publication year - 2007
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.21524
Subject(s) - eigenvalues and eigenvectors , atomic physics , chemistry , electronic structure , molecule , ground state , multireference configuration interaction , potential energy , quantum mechanics , physics , computational chemistry , configuration interaction
The potential energy curves have been investigated for the 23 lowest electronic states in the 2s+1 Λ ± representation of the molecule ScBr via CASSCF and MRCI (single and double excitations with Davidson correction) calculations. Seventeen electronic states have been studied theoretically for the first time. The harmonic frequency ω e , the internuclear distance r e , and the electronic energy with respect to the ground state T e have been calculated. By using the canonical functions approach, the eigenvalues E v , the rotational constant B v , and the abscissas of the turning points ( R min , R max ) have been calculated for electronic states up to the vibrational level v = 32. The comparison of these values to the theoretical and experimental results available in the literature shows a good agreement. © 2007 Wiley Periodicalsm Inc. Int J Quantum Chem, 2008