Theoretical study of excited singlet states of H+3: Potential surfaces and transition moments

Ab initio calculations of 13 singlet states of H+3 in C2v symmetry are reported. The diabatic correlation diagram linking the states at the ground state equilibrium D3h symmetry to those at the H2+H and three‐body asymptotes has been established by careful analysis of the excited state wave functions. Transition moments between the two lowest states and those connecting the diabatic states arising from H+2 +H(n=2) and the lower states have been evaluated. Radiative lifetimes of the excited states have been estimated. Implications for observing photodissociation of H+3 are discussed.