Theoretical study of OH+: Potential curves, transition moments, and photodissociation cross sections

摘要

CASSCF/CI calculations have been performed for the three lowest3Sgr;minus;and three lowest3Pgr; states of OH+. The Rydberg nature of the excited states at small internuclear distances has been carefully investigated by obtaining an optimized Rydberg orbital and enlarging the active space in the CI calculation. The identification of the Rydberg states was found to depend sensitively on the procedure used to characterize the states. Transition dipole moments between the ground and excited states were evaluated and used to calculate photodissociation cross sections.