A new ab initio potential energy surface of NeH2+ system and time-dependent quantum dynamics study

The reaction of NeH2+ system plays an important role in Ion-molecule reactions. Several quantum dynamics calculations and QCT calculations have been reported using the analytical PES developed by Pendergast et al.1 In this work, We present a new potential energy surface (PES) for the ground state (12A’) of the chemical reaction Ne + H2+ from a set of accurate ab initio data, which were computed using highly correlated complete active space self-consistent-field (CASSCF) and multi-reference configuration interaction (MRCI) wave functions with a basis set of aug-cc-pVQZ. The root-means-square (rms) error of the global surface is 0.280 Kcal/mol, and the maximal rms is 1.916 Kcal/mol. And we also study the Ne+H2+ proton transfer using time dependent wave packet quantum dynamics method2 with our new PES. We find that Coriolis coupling effect is very important in this ion-molecule reaction