Jack L. Nichols, Kristen K. Roehling, Adam M. Daly, Stephen G. Kukolich
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引用次数: 1
Abstract
The gas-phase doubly hydrogen-bonded glyoxylic acid - formic acid hydrogen-bonded complex was obtained by mixing a heated sample of glyoxylic acid with room-temperature formic acid in argon. High-level DFT and MP2 calculations with various basis sets were performed and the structures and rotational constants were determined for the lowest energy dimers of glyoxylic acid - formic acid. The microwave spectrum was measured in the 6-12 GHz frequency range using two Flygare-Balle type pulsed beam Fourier transform microwave (FTMW) spectrometers. The rotational constants were determined to have the following values: A = 5533.911(3), B = 923.3883 (5), and C = 792.1132(6) MHz using 18 transitions. B3LYP/ cc-pVQZ calculations for the lowest energy dimer yielded calculated rotational constants of A = 5551.2, B = 922.9 and C = 791.3 MHz.
期刊介绍：
The Journal of Molecular Spectroscopy presents experimental and theoretical articles on all subjects relevant to molecular spectroscopy and its modern applications. An international medium for the publication of some of the most significant research in the field, the Journal of Molecular Spectroscopy is an invaluable resource for astrophysicists, chemists, physicists, engineers, and others involved in molecular spectroscopy research and practice.
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