A new global analytical potential energy surface of NaH2+ system and dynamical calculation for H(S-2) + NaH+(X-2 Sigma(+)) - Na+(S-1) + H-2(X-1 Sigma(+)(g)) reaction

摘要

A new global potential energy surface (PES) of the NaH2+ system is constructed by fitting 27,621 ab initio energy points with the neural network method. The root mean square error of the new PES is only 4.1609 x 10 (4) eV. Based on the new PES, dynamical calculations have been performed using the time-dependent quantum wave packet method. These results are then compared with the H(S-2) + LiH+(X-2 Sigma(+)) - Li+(S-1) + H-2(X-1 Sigma(+)(g)) reaction. The direct abstract mechanism is found to play an important role in the reaction because only forward scattering signals on the differential cross section results for all calculated collision energies. (C) 2018 Elsevier B.V. All rights reserved.