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Theoretical study with rovibrational and dipole moment calculation of sextet states of the CrCl molecule
Author(s) -
Alaa Hamdan,
Mahmoud Korek
Publication year - 2011
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.22744
Subject(s) - rotational–vibrational spectroscopy , dipole , atomic physics , chemistry , multireference configuration interaction , moment (physics) , ground state , quantum number , molecule , excitation , potential energy , physics , quantum mechanics , configuration interaction , excited state
The potential energy curves have been investigated for the 13 lowest sextet electronic states in the $ \ ^{ 2{\rm s} + 1} \bigwedge \ ^{(\pm )}$ representation below 53,000 cm −1 of the molecule CrCl via CASSCF and MRCI (single and double excitation with Davidson correction) calculations. The harmonic frequency ω e , the internuclear distance r e, the rotational constant B e , the electronic energy with respect to the ground state T e , and the permanent dipole moment μ 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 and r max have been calculated for the considered electronic states up to the vibrational level v = 16. Nine electronic states have been studied theoretically here for the first time. The comparison of these values with the theoretical and experimental results available in the literature shows a good agreement. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012