Low-temperature rate constants and radiative transfer for rotational de-excitation of C5S by collision with He

Abstract

ABSTRACT The C5S molecule is the largest member of the series of sulphur-containing carbon chains CnS observed in space. Given the lack of data concerning this molecule, we computed rate coefficients of C5S(1Σ+) induced by collision with He. These rates are obtained for thermal temperature below 100 K by mean of a new two-dimensional potential energy surface (PES) calculated with the explicit correlated coupled cluster with single, double, and pertubative triple excitation (ccsd(t)-f12) ab initio approach and the aug-cc-pVTZ basis sets. The C5S–He PES presents three minimums of −59.726, −55.355, and −36.506 cm−1 below its dissociation limit. Using this PES, the integral cross-sections are performed in the close-coupling (CC) and coupled-state (CS) quantum time independent formalisms for $E_\mathrm{ c}\le 500 \, \mathrm{ cm}^{-1}$ and J ≤ 13 (for CC) and J ≤ 50 (for CS). By averaging these cross-sections we obtained the downward rate coefficients. The new collisional data are used to simulate the excitation of C5S in the circumstellar gas. We obtain the excitation and brightness temperatures of the four lines observed towards the IRC+10216 which confirms the necessity of using radiative transfer calculations to accurately determine C5S abundance since the local thermodynamic equilibrium conditions are not fulfilled. The new collisional data should help to estimate the abundance of C5S in several interstellar regions.