Study of the electronic and rovibronic structure of the X {sup 2}Σ{sup +}, A {sup 2}Π, and B {sup 2}Σ{sup +} states of AlO
- Department of Physics and Astronomy, University College London, Gower Street, WC1E 6BT London (United Kingdom)
The electronic structure of the X {sup 2}Σ{sup +}, A {sup 2}Π, and B {sup 2}Σ{sup +} states of aluminum monoxide (AlO) are studied via ab initio multi-reference configuration interaction calculations. Core correlation corrections, several basis sets, and active space choices are considered. Angular momentum and spin-orbit coupling terms are obtained at different levels of theory. The resulting ab initio curves are used to solve the associated rovibronic problem for the total angular momentum J up to 112.5 and then also refined by fitting to the experimental wavenumbers available in the literature, reproducing them with the root-mean-square error of 0.07 cm{sup −1}. Theoretical rovibronic energy levels of AlO in its X {sup 2}Σ{sup +}, A {sup 2}Π, and B {sup 2}Σ{sup +} electronic states are presented including those from the X − B blue-green system.
- OSTI ID:
- 22436583
- Journal Information:
- Journal of Chemical Physics, Vol. 141, Issue 14; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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