Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 133, Issue 17, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3497309
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Funding
- Danish Center for Scientific Computing (DCSC)
- Carlsberg Foundation
- Danish Natural Science Research Council/The Danish Councils for Independent Research [272-08-0486]
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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 upsilon = 0, J = 1 vibration-rotational state are presented. (C) 2010 American Institute of Physics. [doi: 10.1063/1.3497309]
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