期刊
MOLECULAR PHYSICS
卷 108, 期 18, 页码 2325-2333出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268976.2010.483238
关键词
CH2F2; photoelectron spectroscopy; anharmonicity; vibrational dynamics; difluoromethane
资金
- Canada Foundation for Innovation
- Natural Sciences and Engineering Research Council of Canada
- A. P. Sloan Foundation
- German Research Foundation DFG
The complete vibrational fine structure of the pulsed-field-ionization zero-kinetic-energy photoelectron spectrum of difluoromethane is analysed in terms of fully coupled anharmonic calculations. Nine-dimensional ab initio potential functions complete up to five-body terms are constructed directly from ab initio calculations using MOller-Plesset and coupled cluster theory together with up to quadruple- basis sets. The onset of dissociation is accompanied by strongly anharmonic vibrational dynamics involving resonant interactions between both symmetric and non-symmetric modes. The detailed analysis leads to a partial revision of earlier interpretations and provides improved theoretical values for the adiabatic ionization potential IP=12.740 eV and for the lowest dissociation limit [image omitted] both within about 1 kJ mol-1 of experimental estimates.
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