Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5377048 | Chemical Physics | 2006 | 7 Pages |
Abstract
The low-lying electronic states of MgAl are investigated at a high level of electron correlation treatment using the CASSCF/MRCI approach, and the aug-cc-pVQZ basis set. Besides the confirmation of the ground state (X 2Î ) and the first excited state ((1) 2Σ+), this study also provides a very accurate spectroscopic characterization of the lowest-lying doublet and quartet states. The behavior of the dipole moment and the transition dipole moment functions with internuclear distance are also described. Relative intensities for the (2) 2Î Â â X 2Î , (3) 2Î Â â X 2Î and (1) 2Πâ X 2Î band systems are predicted by the Einstein coefficients.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Vladir W. Ribas, Leonardo T. Ueno, Orlando Roberto-Neto, Francisco B.C. Machado,