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

TY - JOUR

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

M3 - Journal article

C2 - 23320691

SN - 0021-9606

VL - 138

JO - The Journal of Chemical Physics

JF - The Journal of Chemical Physics

IS - 2

M1 - 024315

ER -