Quasi-Classical Trajectory Study of the N(2D) + H2(X1ΣG+) → NH(X3Σ–) + H(2S) Reaction Based on an Analytical Potential Energy Surface

Abstract

Using the multireference configuration interaction method with the Davidson correction and a large orbital basis set (aug-cc-pV5Z), we obtain an energy grid that includes 17,500 points for the construction of a new analytical potential energy surface (APES) for the N((2)D) + H(2)(X(1)Σ(g)(+)) → NH(X(3)Σ(-)) + H((2)S) reaction. The APES, which contains 145 parameters and is represented with a many-body expansion and a new switch function, is fitted from the ab initio energies using an adaptive nonlinear least-squares algorithm. The geometric characteristics of the reported APES in the literature and those of our APES are also compared. On the basis of the APES that we obtained, reaction cross sections are computed by means of quasi-classical trajectory calculations and compared with the experimental and theoretical values available in the literature.