Abstract
Abstract Nonadiabatic couplings between the low-lying singlet states of H 3 − are calculated by means of the diatomics-in-molecule method. The couplings between the ground state and the first excited singlet state are described in detail as being the most important for H − +H 2 collisional processes. The nonadiabatic regions, including the simultaneously intersecting four seams of conical intersection, are specified in the three-dimensional space. It is shown that the nonadiabatic couplings influence remarkably the dynamics of all collisional processes in H − +H 2 collisions. In particular, it is shown that the nonadiabatic transition mechanism dominates over the direct one for the electron detachment process. The electron detachment probabilities in collinear H − +H 2 ( v ) collisions are calculated by means of the classical trajectory method combined with the Landau–Zener model for nonadiabatic transitions for different initial vibrational quantum numbers v .
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