The Analytical Potential Energy Surface And Dynamics Of NeH₂⁺

The investigations for reaction of ion-molecule containing rare gas atoms are noticed by the experimental and theoretical studies. Being a typical and a very simple rare gas atoms reaction, it is considered to be the prototype system to study the other complex rare gas atoms reactions. Based on the important of the reaction of Ne+H₂⁺, we made a new potential energy face (PES) using the multi-reference configuration interaction method. We calculated the dynamics based on the new PES.For the PES of the NeH2+, we calculated a large of points based on the level of MRCI/ aug-cc-pVQZ. Nevertheless, some spurious energies are founded. In order to cure the problem, we use a two-state averaged CASSCF calculation to determine the molecular orbitals for the MRCI calculations. In all of 32038 points were calculated. The many-body expansion and nonlinear least-squares algorithm were used to fitting the PES. The present RMS is close to precious surface, but the extensive space was covered in present PES. More widely dynamics can be calculated based on the present PES.Based on present PES, we calculated the dynamics of Ne+H₂⁺ using quasi-classical trajectory method. The reaction cross-sections for different collision energies and vibrational levels have been computed and compared with Lv et al, Mayneris et al's theoretical data and Zhang et al's experimental data in precious literature. The results are better than that the theoretical data based on the reported APES. In order to obtain full understanding for the reaction, we have performed stereodynamics calculations for the reaction. The main content are as follows: (1) The stereodynamics for the reaction was calculated at different collision energies 0.7, 1.7 and 2.7eV. (2) The vector correlations for reaction Ne+H₂⁺/ Ne+D2+/ Ne+T₂⁺. (3) Isotopic effects of one of the target atom is replaced by the isotopic atoms Ne+H₂⁺/ Ne+HD⁺/ Ne+HT⁺. Some interesting results are found and we explain the results.