Isomerism Effects in the Collisional Excitation of Cyanoacetylene by Molecular Hydrogen


Rotational excitation of the interstellar HC2NC and HNC3 molecules, two isomers of HC3N, induced by collisions with H2 is investigated at low collision energy using a quantum time-independent approach. The scattering calculations are based on new high-level ab initio four-dimensional (4D) potential energy surfaces (PESs) computed at the explicitly correlated coupled cluster with single, double, and perturbative triple excitations [CCSD(T)-F12b] level of theory. The method of interpolating moving least squares (IMLS) was used to construct 4D analytical PESs. Rotationally inelastic cross sections among the low-lying rotational levels of HC2NC and HNC3 were obtained using a pure quantum close-coupling approach for total energies up to 100 cm-1. The corresponding thermal rate coefficients were computed for temperatures ranging from 1 to 20 K. Propensity rules in favor of even Δj1 transitions were found for both HC2NC and HNC3 in collisions with para-H2(j2 = 0), with j1 being the rotational level of HC2NC and HNC3 molecules. The new rate coefficients were compared to previously published HC3N-para-H2(j2 = 0) rate coefficients. As expected, differences were found, especially for the rate coefficients corresponding to Δj1 = 1 transitions. Such a comparison confirms the importance of having specific collisional data for the different isomers of a molecule. The new rate coefficients will be crucial to improve the estimation of the HC3N/HC2NC/HNC3 abundance ratio in the interstellar medium.



Research Center/Lab(s)

Center for High Performance Computing Research


Richard Dawes and Ernesto Quintas-Sánchez are supported by the U.S. National Science Foundation (CHE-1566246).

Keywords and Phrases

Astrochemistry; Energy Transfer; Molecular Processes; Quantum Scattering; Van Der Waals Complexes

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Document Type

Article - Journal

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© 2019 American Chemical Society (ACS), All rights reserved.

Publication Date

01 Mar 2019