Ab Initio Direct Trajectory Simulation with Nonadiabatic Transitions of the Dissociative Recombination Reaction HCNH+ + e- --> HNC/HCN + H

Details Ab Initio Direct Trajectory Simulation with Nonadiabatic Transitions of the Dissociative Recombination Reaction HCNH+ + e- --> HNC/HCN + H Ab Initio Direct Trajectory Simulation with Nonadiabatic Transitions of the Dissociative Recombination Reaction HCNH+ + e- --> HNC/HCN + H

Jun 2004

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2004apj...608..323t&link_type=abstract

The Astrophysical Journal, Volume 608, Issue 1, pp. 323-329.

Astronomy and Astrophysics

Astronomy

13

Ism: Molecules, Molecular Processes

Scientific paper

The dissociative recombination reaction of HCNH++e- via indirect radiative mechanism on relevant excited state potential energy surfaces has been studied to investigate the branching ratio of the products, HNC/HCN, by using an ab initio direct trajectory method at the state-averaged multiconfigurational self-consistent field level. In trajectory simulations using adiabatic potential energy surfaces, nonadiabatic transitions among the three electronic states of HCNH, i.e., 1 2Π, 1 2Σ+, and 2 2Σ+, were explicitly treated by Tully's surface-hopping algorithm. We show that HNC and HCN are produced with almost the same ratio from this reaction, supporting the picture that HCNH+ plays a significant role as the precursor for both HNC and HCN production in interstellar clouds.

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