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Theoretical electronic studies of aluminum monobromide and aluminum monoiodide
Author(s) -
Hamade Y.,
Taher F.,
Monteil Y.
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.22145
Subject(s) - singlet state , chemistry , molecule , ground state , atomic physics , potential energy , computational chemistry , physics , excited state , organic chemistry
By using CASSCF/MRCI methods, theoretical molecular calculations have been performed for 12 electronic states for AlBr molecule and 12 electronic states for AlI molecule in the representation 2s+1 Λ (neglecting spin‐orbit effects). Calculated potential energy curves are displayed. Spectroscopic constants including the harmonic vibrational wave number ω e , the electronic energy T e referred to the ground state and the equilibrium internuclear distance R e are predicted for these singlet and triplet electronic states for both AlBr and AlI molecules. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010