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

0392204 - ÚOCHB 2014 RIV US eng J - Journal Article
Sauer, S. P. A. - Špirko, Vladimír
Effective potential energy curves of the ground electronic state of CH+.
Journal of Chemical Physics. Roč. 138, č. 2 (2013), 024315/1-024315/9. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA MŠMT(CZ) LH11022
Institutional support: RVO:61388963
Keywords : diatomic-molecules * excitation-energies * transition moments * spectroscopic analysis
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.122, year: 2013

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+.
Permanent Link: http://hdl.handle.net/11104/0221145