MRD-CI calculations have been carried out on the ground and excited electronic states of H3 for D3h, D∞h, C∞v, and C2v, geometries. Dipole transition moments between the various electronic states have been also obtained at the different geometries calculated. The present work provides accurate theoretical information relevant to the transition state spectroscopy of H + H2 along a collinear path and also along a perpendicular path. In addition, the present work is the first all-electron configuration interaction treatment of the Rydberg states of H3, and the results are in excellent agreement with the observed spectra.

The Journal of Chemical Physics
Department of Chemistry

Petsalakis, I.D., Theodorakopoulos, G., & Wright, J.S. (1988). Theoretical calculations on electronic transitions for H3, including Rydberg and transition state spectra. The Journal of Chemical Physics, 89(11), 6850–6859.