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Author Pejlovas, Aaron M. ♦ Kukolich, Stephen G. ♦ Serrato, Agapito ♦ Lin, Wei
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS ♦ INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ♦ AROMATICS ♦ DIMERS ♦ FORMIC ACID ♦ HYDROGEN ♦ KHZ RANGE ♦ MHZ RANGE ♦ MICROWAVE RADIATION ♦ MICROWAVE SPECTRA ♦ PROTONS ♦ ROTATIONAL STATES ♦ SYMMETRY ♦ TUNNEL EFFECT
Abstract The microwave spectrum was measured for the doubly hydrogen bonded dimer formed between tropolone and formic acid. The predicted symmetry of this dimer was C{sub 2v}(M), and it was expected that the concerted proton tunneling motion would be observed. After measuring 25 a- and b-type rotational transitions, no splittings which could be associated with a concerted double proton tunneling motion were observed. The calculated barrier to the proton tunneling motion is near 15 000 cm{sup −1}, which would likely make the tunneling frequencies too small to observe in the microwave spectra. The rotational and centrifugal distortion constants determined from the measured transitions were A = 2180.7186(98) MHz, B = 470.873 90(25) MHz, C = 387.689 84(22) MHz, D{sub J} = 0.0100(14) kHz, D{sub JK} = 0.102(28) kHz, and D{sub K} = 13.2(81) kHz. The B3LYP/aug-cc-pVTZ calculated rotational constants were within 1% of the experimentally determined values.
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 2016-01-28
Publisher Place United States
Journal Journal of Chemical Physics
Volume Number 144
Issue Number 4


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