1 Administration, Department of Chemistry, Faculty of Science, Københavns Universitet2 Czech Academy of Sciences3 Administration, Department of Chemistry, Faculty of Science, Københavns Universitet
This study presents e¿ective (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 speci¿c 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 hyper¿ne splittings in rotational spectra of CH+.
Journal of Chemical Physics, 2013, Vol 138, Issue 2