title: Calculation of rovibronic intensities for triatomic molecules in double-Renner-degenerate electronic states: Application to the X (2)A(") and A (2)A(') electronic states of HO(2).
abstract: An algorithm and a computer program implementing it are presented for calculation of the rovibronic intensities for a triatomic molecule in a "double-Renner-degenerate" electronic state. The program has been applied to investigate, by theoretical simulation, the absorption spectrum of HO(2) in the X (2)A(") and A (2)A(') electronic states. The spectrum simulations are based on potential energy functions, electric dipole moment functions, and electric dipole transition moment functions constructed from ab initio values calculated at the core-valence MR-SDCI+Q/[cc-pVQZ (H), aug-cc-pCVQZ (O)] level of theory.
authors.affiliation: Department of Chemistry, Faculty of Mathematics and Natural Sciences, University of Wuppertal, D-42097 Wuppertal, Germany.
authors.forename: Vladlen V
authors.initials: VV
authors.lastname: Melnikov
authors.forename: Per
authors.initials: P
authors.lastname: Jensen
authors.forename: Tsuneo
authors.initials: T
authors.lastname: Hirano