Communication: Rotational g-factor and spin-rotation constant of CH ~+

摘要

The rotational g -factor and spin-rotation constants of the methylidynium ion CH~+ have been calculated for the first time with a large multiconfigurational self-consistent field wave function and at the coupled-cluster singles and doubles level augmented by a perturbative triples correction. The results for an equilibrium internuclear distance as well as for the v=0, J=1 vibration-rotational state are presented.