Role of the direct mechanism in dissociative recombination of HCO${}^{+}$ and HOC${}^{+}$

Role of the direct mechanism in dissociative recombination of HCO $^{+}$ and HOC $^{+}$

Å. Larson, M. Stenrup, and A. E. Orel

Phys. Rev. A 85, 042702 – Published 2 April 2012

Abstract

Studies of the direct mechanism for dissociative recombination of HCO $^{+}$ and HOC $^{+}$ are presented. The calculations involve wave-packet propagation in three dimensions on electronically resonant states of HCO and HOC with the potential-energy surfaces and autoionization widths obtained from ab initio electron scattering and electronic structure calculations. The total cross section and branching ratios for the two molecules and their deuterated isotopologues are calculated and compared to available experiments. The effect of vibrational excitation in DCO $^{+}$ has been studied as well.