Vibrational state-to-state calculations of H++O2 charge transfer collisions

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Abstract
A comprehensive theoretical investigation of vibrational excitation and vibronic charge transfer in the H++O2 collision at ECM=23 eV is reported. The calculations of differential and integral scattering observables are undertaken within both the quantal infinite order sudden (QIOS) and the vibronic semiclassical (VSC) approximations. They involve 2×15 vibronic expansions associated with the diabatic states determined by Grimbert et al. [Chem. Phys. 1 2 4, 187 (1988)] using a so‐called effective model potential (EMP) method. A quadripartite comparison involving experimental data of Noll and Toennies [J. Chem. Phys. 8 5, 3313 (1986)], results of a QIOS treatment of Gianturco et al. [Phys. Rev. A 4 2, 3926 (1990)] based on DIM potentials and the present QIOS, and VSC results is presented. From the comparison of the theoretical and experimental results we find that the present calculations based on the EMP reproduce much better the experimental data than those based on the DIM potentials. Though differences are found between the present QIOS and VSC results, the experimental data do not help deciding between the two theories. The relative merits of the QIOS and VSC approaches are put forward and discussed. By scrutinizing intermediate results of lengthy calculations we have been able to bring out elementary models in them. Pure vibrational excitation is found to be a prominent process in this system and charge transfer substantially affects it.

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