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A CASSCF/MRCI study of the low‐lying electronic states of the BeS molecule
Author(s) -
De OliveiraFilho Antonio G. S.,
Alves Tiago V.,
Ribas Vladir W.,
Ferrão Luiz F. A.,
RobertoNeto Orlando,
Machado Francisco B. C.,
Ornellas Fernando R.
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.22779
Subject(s) - excited state , chemistry , atomic physics , basis set , singlet state , dipole , potential energy , bond dissociation energy , multireference configuration interaction , dissociation (chemistry) , configuration interaction , computational chemistry , physics , density functional theory , organic chemistry
Accurate potential energy curves, dipole moment functions, dissociation energies, and molecular constants for several low‐lying singlet and triplet electronic states of BeS were investigated using the CASSCF/MRCI methodology, and the cc‐pV5Z basis set for beryllium, and the aug‐cc‐pV(5+d)Z set for sulfur. Besides presenting improved results for the three lowest lying states, this study presents the first theoretical characterization of another set of nine excited states so far unknown experimentally. Our results are sufficiently accurate to reliably guide the experimental search and characterization of these states, and also to confirm the experimental assignment of the B 1 Σ + excited state. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010