Low-Temperature Rate Constants for Rotational Excitation and De-excitation of C3 (X1Σ+g) by Collisions with He (1S)

Astronomy and Astrophysics – Astronomy

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Astrochemistry, Infrared: Ism, Ism: Molecules, Molecular Data

Scientific paper

The low-temperature rotational (de-) excitation of C3 (X1Σ+g) by collisions with He (1S) is studied using an ab initio potential energy surface (PES). This PES has been calculated using the single- and double-excitation coupled-cluster approach with noniterative perturbational treatment of triple excitations [CCSD(T)] and the augmented correlation-consistent triple-ζ basis set (aug-cc-pVTZ) with bond functions. This PES is then incorporated in full close-coupling quantum scattering calculations for collision energies between 0.1 and 50 cm-1 in order to deduce the rate constants for rotational levels of C3 up to j=10, covering the temperature range 5-15 K.

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