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Title: 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

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.
Authors:
; ; ;  [1]
  1. Department of Physics and Astronomy, University College London, Gower Street, WC1E 6BT London (United Kingdom)
Publication Date:
OSTI Identifier:
22436583
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 14; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ALUMINIUM; ANGULAR MOMENTUM; CONFIGURATION INTERACTION; ELECTRONIC STRUCTURE; ENERGY LEVELS; L-S COUPLING