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/content/aip/journal/jcp/133/17/10.1063/1.3497309
2010-11-05
2016-12-05

Abstract

The rotational -factor and spin-rotation constants of the methylidynium ion 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 , vibration-rotational state are presented.

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