Rotational excitation of cyanogen ion, CN+ (X 1Σ+) by He collisions

Publication date: Available online 15 February 2020Source: Computational and Theoretical ChemistryAuthor(s): Bhargava AnusuriAbstractModeling the physical conditions of interstellar medium requires knowledge of accurate rate coefficients for collisional excitation of molecules by the abundant chemical species like He and H2. The present paper aims to study transitions in the low rotational levels in the ground vibrational state of CN+(X 1Σ+) by collisions with helium atoms. We computed ab initio two-dimensional (rigid-rotor) potential energy surface for the He-CN+ van der Waals collision complex using multi-reference configuration interaction method employing augmented correlation consistent polarized valence quadruple-ζ basis set. The bound-states of the van der Waals complex are obtained by coupled channel approach. The state-to-state rotational excitation cross sections are computed by exact close-coupling quantum mechanical formalism up to center of mass collision energy of 2000 cm-1. The corresponding rate coefficients are obtained up to 300 K temperature.Graphical abstract

Source: Computational and Theoretical Chemistry - February 17, 2020 Category: Chemistry Source Type: research