Communication: Theoretical exploration of AuH2, D2, and HD reactive collisions

Abstract

A quasi-classical study of the endoergic Au(1S) H 2(X1g+) → AuH (2) H(2S) reaction, and isotopic variants, is performed to compare with recent experimental results [F. Li, C. S. Hinton, M. Citir, F. Liu, and P. B. Armentrout, J. Chem. Phys. 134, 024310 (2011)].10.1063/1.3514899 For this purpose, a new global potential energy surface has been developed based on multi-reference configuration interaction ab initio calculations. The quasi-classical trajectory results show a very good agreement with the experiments, showing the same trends for the different isotopic variants of the hydrogen molecule. It is also found that the total dissociation into three fragments, AuHH, is the dominant reaction channel for energies above the H 2 dissociation energy. This results from a well in the entrance channel of the potential energy surface, which enhances the probability of H-Au-H insertion. © 2011 American Institute of Physics.