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Ab initio rotational energy levels and internal rotation splittings in protonated acetylene C2H3+

✍ Scribed by R. Escribano; P.R. Bunker; P.C. Gomez

Publisher: Elsevier Science
Year: 1988
Tongue: English
Weight: 213 KB
Volume: 150
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(88)80396-8

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✦ Synopsis

The CZH: ion has an unusual internal-rotation tunneling degree of freedom in which the three protons rotate around the C2 core with the molecule remaining planar. We have used our semirigid bender Hamiltonian (R. Escribano and P.R. Bunker, J. Mol. Spectry. 122 (1987) 325), with the results of an ab initio calculation of this tunneling potential (R. Lindh et al., Chem. Phys. Letters 139 ( 1987 ) 407), to calculate the rotational energy levels and internal-rotation splittings.

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