THE STRUCTURE AND DYNAMICS OF THE CS2 MOLECULAR ION

Several common elementary methods of computing molecular properties, p rerequisite to molecular dynamics studies, are tested for their validi ty for CS2+. Judged sufficiently accurate, these methods are then used to aid in investigating the collisionally activated dissociation of C S2+ upon impact with xenon. Rice-Ramsperger-Kassel-Marcus (RRKM) unimo lecular decay rate calculations are presented and compared to experime ntal studies employing collisional activation. RRKM theory is shown to reproduce the experimental results for collision energies near thresh old. When corrected for vibrational anharmonicity, the RRKM calculatio n shows agreement with the experimental results over a slightly wider range of energies. A discussion is given on the applicability of the ' 'adiabatic criteria'' to describing electronic excitations in the coll isional activation process. This model is shown to provide a better de scription of the activation process than direct vertical excitation.