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

Stephan P. A. Sauer; Vladimir Spirko

doi:10.1063/1.4774374

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

Stephan P. A. Sauer, Vladimir Spirko

Department of Chemistry

12 Citations (Scopus)

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⁺.

Original language	English
Article number	024315
Journal	Journal of Chemical Physics
Volume	138
Issue number	2
Number of pages	9
ISSN	0021-9606
DOIs	https://doi.org/10.1063/1.4774374
Publication status	Published - 14 Jan 2013

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https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/1.4774374/14791061/024315_1_online.pdf

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title = "Effective potential energy curves of the ground electronic state of CH+",

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+.",

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T1 - Effective potential energy curves of the ground electronic state of CH+

AU - Sauer, Stephan P. A.

AU - Spirko, Vladimir

PY - 2013/1/14

Y1 - 2013/1/14

N2 - 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+.

AB - 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+.

U2 - 10.1063/1.4774374

DO - 10.1063/1.4774374

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VL - 138

JO - The Journal of Chemical Physics

JF - The Journal of Chemical Physics

IS - 2

M1 - 024315

ER -

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

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