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Issue 33, 2015
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Collisional excitation of CH(X2Π) by He: new ab initio potential energy surfaces and scattering calculations

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Abstract

We present a new set of potential energy surfaces (PESs) for the CH(X2Π)–He van der Waals system. Ab initio calculations of the CH–He PES were carried out using the open-shell single- and double-excitation coupled cluster approach with non-iterative perturbational treatment of triple excitations [RCCSD(T)]. The augmented correlation-consistent polarized valence quadruple-zeta (aug-cc-pVQZ) basis set was employed augmented by mid-bond functions. Integral cross sections for the rotational excitation in CH–He collisions were calculated using the new PES and compared with available experimental results. The newly constructed PES reproduces the available experimental results for CH(X2Π, v = 0)–He collisions better than any previously available PES. Differential cross sections (DCS) are presented for the first time for this system and discussed within the context of rotational rainbows. Finally, our work provides the first rate thermal coefficients for this system that are crucially needed for astrochemical modelling and future anticipated experiments in CH(X2Π)–He collisions.

Graphical abstract: Collisional excitation of CH(X2Π) by He: new ab initio potential energy surfaces and scattering calculations

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Article information


Submitted
26 Jun 2015
Accepted
16 Jul 2015
First published
29 Jul 2015

Phys. Chem. Chem. Phys., 2015,17, 21583-21593
Article type
Paper
Author version available

Collisional excitation of CH(X2Π) by He: new ab initio potential energy surfaces and scattering calculations

S. Marinakis, I. L. Dean, J. Kłos and F. Lique, Phys. Chem. Chem. Phys., 2015, 17, 21583
DOI: 10.1039/C5CP03696H

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