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Rotational (de)-excitation of C5 by collision with He at low temperature
A. Chefai,M. Ben Khalifa,F. Khadri,K. Hammami
Physical Chemistry Chemical Physics Pub Date : 10/13/2021 00:00:00 , DOI:10.1039/D1CP02652F
Abstract

An appropriate estimation of the abundance of the observed C5 radical in the interstellar medium requires accurate radiative and collisional rate coefficients. We present the first two-dimensional potential energy surface (2D-PES) for the ground electronic state of the C5(X1Σ+)–He(X1S) van der Waals system, obtained using an explicitly correlated coupled-cluster method with single, double, and perturbative triple excitations (RCCSD(T)-F12). This PES is subsequently used in quantum close-coupling (CC) scattering calculations. Collisional excitation cross-sections of the rotational levels of C5 by He were calculated for energies up to 1500 cm−1 using the standard (CC) method. The thermal dependence of the corresponding rate coefficients is given for the low and moderate temperature T ≤ 300 K regime of interstellar molecular clouds. This is the first study on the collisional rate coefficients for this system and may have important implications for the astrophysical detection of C5(X1Σ+) and modeling of carbon-rich media.

Graphical abstract: Rotational (de)-excitation of C5 by collision with He at low temperature
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