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Collision cross sections for rotational and vibrational excitation of CO by fast H atoms are calculated for two potential energy surfaces, the older Bowman–Bitman–Harding potential and the recently constructed surface of Werner, Keller, and Schinke. Both quantum mechanical and classical calculations are performed. The results obtained with the new potential energy surface are very similar to those obtained with the older potential; in particular, they do not rectify the discrepancies between the experimental and theoretical cross sections for vibrationally elastic transitions into small rotational states of CO. © 1996 American Institute of Physics. [ABSTRACT FROM AUTHOR]

We present exact quantum mechanical bound-state calculations for HCP using an ab initio potential energy surface. The main result is the existence of two distinct families of bending states: one with normal-mode-type behavior and wave functions confined to small bending angles and the other one sampling the isomerization path all the way from H–CP to CP–H. Stable periodic orbits provide a clear-cut assignment. Possible relations to recent spectroscopic observations are discussed. © 1996 American Institute of Physics. [ABSTRACT FROM AUTHOR]

Three-dimensional quantum mechanical calculations are carried out, in a time-independent scattering approach, to study the unimolecular dissociation HO2→H+O2. The dissociation cross section is governed by narrow resonances with widths that vary over five orders of magnitude. The unimolecular dissociation rates strongly fluctuate about an average which agrees surprisingly well with the Rampsberger–Rice–Kassel–Marcus (RRKM) theory. © 1995 American Institute of Physics. [ABSTRACT FROM AUTHOR]