Issue 14, 2020

Rotational excitation of C2(X1Σg+) by para- and ortho-H2

Abstract

A new four dimensional (4D) potential energy surface for the C2(X1Σg+)–H2 van der Waals system is generated. The potential was obtained from a multi-reference internally contracted configuration-interaction method including the Davidson correction (MRCI+Q). The four atoms were described using the augmented correlation-consistent quadruple zeta (aug-cc-pVQZ) basis sets. Both molecules were treated as rigid rotors. Close-coupling calculations of the inelastic integral cross sections of C2 in collisions with para-H2(jH2 = 0) and ortho-H2(jH2 = 1) were also carried out at low energies. After Boltzmann thermal averaging, rate coefficients were obtained for temperatures ranging from 5 to 100 K. The rate coefficients for collisions with ortho-H2 are significantly larger than the rate coefficients for collisions with para-H2.

Graphical abstract: Rotational excitation of C2(X1Σg+) by para- and ortho-H2

Article information

Article type
Paper
Submitted
09 Dec 2019
Accepted
17 Jan 2020
First published
27 Feb 2020
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2020,10, 8580-8585

Rotational excitation of C2(X1Σg+) by para- and ortho-H2

F. Najar and Y. Kalugina, RSC Adv., 2020, 10, 8580 DOI: 10.1039/C9RA10319H

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