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Infrared vibrational spectra of CH3+ and its deuterated isotopologues

Journal article
Authors Gunnar Nyman
H. G. Yu
Published in AIP Advances
Volume 9
Issue 9
ISSN 2158-3226
Publication year 2019
Published at Department of Chemistry and Molecular Biology
Language en
Links dx.doi.org/10.1063/1.5114693
https://www.osti.gov/pages/biblio/1...
Keywords residue-generation method, energy-levels, photoelectron-spectroscopy, carbo-ions, nu-4 bands, ch2d+, isotopomers, dynamics
Subject categories Physical Sciences

Abstract

We report a theoretical study of the infrared (IR) vibrational spectra of CH3+ and its deuterated isotopologues. We also report exothermicities for reactions of these species with HD and D-2. The calculations are performed using the two-layer Lanzcos algorithm with an exact full-dimensional molecular Hamiltonian, based on a slightly adjusted potential energy surface of Yu and Sears [H.-G. Yu and T. J. Sears, J. Chem. Phys. 117, 666 (2002)]. The transition strengths are evaluated within the traditional dipole approach. The full-dimensional dipole moment surfaces are calculated at CCSD(T)/cc-pVTZ level and fitted by integrity basis functions using a bond vector method. The results should be helpful for understanding the roles of CH3+ in the interstellar medium, especially in the coma of comet Halley.

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