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American Institute of Physics, The Journal of Chemical Physics, 2(138), p. 024315

DOI: 10.1063/1.4774374

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Effective potential energy curves of the ground electronic state of CH+

Journal article published in 2013 by Stephan P. A. Sauer ORCID, Vladimír Špirko
This paper is available in a repository.
This paper is available in a repository.

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Abstract

This study presents effective (mass-dependent) potential energy curves for the methylidyne cation, which reproduce highly accurately all the available spectral data and allow for evaluation of reliable ro-vibrational wavefunctions of the probed isotopomers. The ro-vibrational wavefunctions are then used to average ab initio calculated radial functions of the rotational g-factor and spin-rotation constants yielding rotational and vibrational matrix elements of these properties for specific ro-vibrational states or transition moments for all isotopomers. The results can be of use in answering open questions concerning the formation/destruction of CH(+) in the interstellar medium and in the assignment of Zeeman or hyperfine splittings in rotational spectra of CH(+).