Elastic and charge transfer processes in H++CO collisions -: art. no. 034314

Proton and hydrogen atom time-of-flight spectra in collision energy range of E-trans=9.5-30 eV show that the endoergic charge transfer process in the H++CO system is almost an order of magnitude less probable than the elastic scattering [G. Niedner-Schatteburg and J. P. Toennies, Adv. Chem. Phys. LXXXII, 553 (1992)]. Ab initio computations at the multireference configuration interaction level have been performed to obtain the ground- and several low-lying excited electronic state potential energy curves in three different molecular orientations namely, H+ approaching the O-end and the C-end (collinear), and H+ approaching the CO molecule in perpendicular configuration with fixed CO internuclear distance. Nonadiabatic coupling terms between the ground electronic state (H++CO) and the three low-lying excited electronic states (H+CO+) have been computed and the corresponding diabatic potentials have been obtained. A time-dependent wavepacket dynamics study is modeled first involving only the ground and the first excited states and then involving the ground and the three lowest excited states at the collision energy of 9.5 eV. The overall charge transfer probability have been found to be approximate to 20%-30% which is in qualitative agreement with the experimental findings. (c) 2006 American Institute of Physics.