Calculation of rovibronic intensities for triatomic molecules in double-Renner-degenerate electronic states: Application to the X 2A″ and à 2A′ electronic states of HO2.

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 HO2 in the X 2A″ and à 2A′ 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. [ABSTRACT FROM AUTHOR]