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Title:Rotational quenching study in isovalent H+ + CO and H+ + CS systems
Author(s):Kaur, Rajwant
Contributor(s):Dhilip Kumar, T. J.
Subject(s):Spectroscopy in Atmospheric Chemistry
Abstract:Cooling and trapping of polar molecules has attracted attention at cold and ultracold temperatures. Extended study of molecular inelastic collision processes of polar interstellar species with proton finds an important astrophysical application to model interstellar medium. Present study includes computation of rate coefficient for molecular rotational quenching process in proton collision with isovalent CO and CS molecules using quantum dynamical close-coupling calculations. Full dimensional {\it ab initio} potential energy surfaces have been computed for the ground state for both the systems using internally contracted multireference configuration interaction method and basis sets. Quantum scattering calculations for rotational quenching of isovalent species are studied in the rigid-rotor approximation with CX (X=O, S) bond length fixed at an experimental equilibrium value of 2.138 and 2.900 a.u., respectively. Asymptotic potentials are computed using the dipole and quadrupole moments, and the dipole polarizability components. The resulting long-range potentials with the short-range ab initio interaction potentials have been fitted to study the anisotropy of the rigid-rotor surface using the multipolar expansion coefficients. Rotational quenching cross-section and corresponding rates from $j$=4 level of CX to lower $j'$ levels have been obtained and found to obey Wigner’s threshold law at ultra cold temperatures.
Issue Date:2016-06-21
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper/Presentation
Type:Text
Language:En
URI:http://hdl.handle.net/2142/91424
Rights Information:Copyright 2016 by the authors
Date Available in IDEALS:2016-08-22


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