title: Study of the electronic and rovibronic structure of the X ²Σ⁺, A ²Π, and B ²Σ⁺ states of AlO.
abstract: The electronic structure of the X (2)Σ(+), A (2)Π, and B (2)Σ(+) 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(-1). Theoretical rovibronic energy levels of AlO in its X (2)Σ(+), A (2)Π, and B (2)Σ(+) electronic states are presented including those from the X - B blue-green system.
authors.affiliation: Department of Physics and Astronomy, University College London, Gower Street, WC1E 6BT London, United Kingdom.
authors.forename: Andrei T
authors.initials: AT
authors.lastname: Patrascu
authors.affiliation: Department of Physics and Astronomy, University College London, Gower Street, WC1E 6BT London, United Kingdom.
authors.forename: Christian
authors.initials: C
authors.lastname: Hill
authors.affiliation: Department of Physics and Astronomy, University College London, Gower Street, WC1E 6BT London, United Kingdom.
authors.forename: Jonathan
authors.initials: J
authors.lastname: Tennyson
authors.affiliation: Department of Physics and Astronomy, University College London, Gower Street, WC1E 6BT London, United Kingdom.
authors.forename: Sergei N
authors.initials: SN
authors.lastname: Yurchenko