Theoretical Elucidation of the Unusually High [HNC]/[HCN] Abundance Ratio in Interstellar Space: Two-dimensional and Two-State Quantum Wave Packet Dynamics Study on the Branching Ratio of the Dissociative Recombination Reaction HCNH+ + e- --> HNC/HCN + H

Details Theoretical Elucidation of the Unusually High [HNC]/[HCN] Abundance Ratio in Interstellar Space: Two-dimensional and Two-State Quantum Wave Packet Dynamics Study on the Branching Ratio of the Dissociative Recombination Reaction HCNH+ + e- --> HNC/HCN + H Theoretical Elucidation of the Unusually High [HNC]/[HCN] Abundance Ratio in Interstellar Space: Two-dimensional and Two-State Quantum Wave Packet Dynamics Study on the Branching Ratio of the Dissociative Recombination Reaction HCNH+ + e- --> HNC/HCN + H

Jan 2006

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2006apj...636..927i&link_type=abstract

The Astrophysical Journal, Volume 636, Issue 2, pp. 927-931.

Astronomy and Astrophysics

Astronomy

10

Astrochemistry, Ism: Molecules, Molecular Processes

Scientific paper

In order to elucidate the unusually high [HNC]/[HCN] abundance ratio observed in interstellar space, we have carried out wave packet simulations for the dissociative recombination reaction HCNH++e--->HNC/HCN+H on the two-dimensional potential energy surfaces (PESs) of two dissociative electronic states of HCNH, 1 2Σ+ and 2 2Σ+. Two adiabatic PESs of 1 2Σ+ and 2 2Σ+ have been determined as functions of NH and CH bond lengths for a linear geometry of HCNH with a fixed CN bond length, by the multireference single and double configuration interaction plus Davidson's quadruple excitation correction [MR-SDCI(+Q)] method. The wave packets, generated from the low-lying vibrational eigenstates of HCNH+, have been put initially on the 2 2Σ+ adiabatic PES. The resulting branching ratios of [HNC]/[HCN] vary from 0.77 to 1.32, depending on the initial vibrational quantum numbers, which support that HCNH+ is the precursor of both HNC and HCN in interstellar space.

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