Abstract:
Experiments have reported the high stability of HCS + ion and inhibit to decompose over the range of collision energies.
In this study, the various energy transfer channels of atomic H collision with CS + molecular ion has been performed by
ab initio computations at the multireference configuration interaction/aug-cc-pVQZ level of theory. The ground and several
low-lying excited electronic state potential energy surfaces in three different molecular orientations, namely, two collinear
configurations with, (1) H approaching the S atom (γ = 0◦), (2) H approaching the C atom (γ = 180◦) and one perpendicular
configuration, (3) H approaching the centre of mass of CS (γ = 90◦) with the diatom fixed at the equilibrium bond length,
have been obtained. Nonadiabatic effects with Landau–Zener coupling leading to avoided crossings are observed between
the ground- and the first-excited states in γ = 90◦ orientation, and also between the first- and second-excited states in γ =
180◦ orientation. Quantum dynamics have been performed to study the charge transfer using time-dependent wave packet
method on the diabatic potential energy surfaces. The probability of charge transfer is found to be highest with 42% in γ =
180◦. The high charge transfer probability result in the formation of H + + CS channel which ascertains the high stability of
HCS + ion
