Computer Science
Scientific paper
Jun 2010
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2010mss..confeth08d&link_type=abstract
"International Symposium On Molecular Spectroscopy, 65th Meeting, Held 21-25 June, 2010 at Ohio State University. http://molspec
Computer Science
Microwave (Rotational)
Scientific paper
The rotational spectrum of 5 isotopomers of the complex formed between formic acid and formamide have been measured and analyzed using a pulsed beam fourier transform microwave spectrometer. The rotational constants and nitrogen's quadrupole coupling strength for HC12OOH-H2N14COH are A=5889.51(9), B=2148.734(2), 1575.127(1), eQqaa=1.020(8), eQqbb=1.98(1) and eQqcc=-2.998(9) MHz. Using the 15 rotational constants obtained with HC13OOH, HCOOD, DCOOH and H2N15CHO isotopologes, key structural information was obtained from a least squares fit. R(CO-HN) distance of 1.77Å and R(OH-OC) distance of 1.81Å and an (COH) angle of formic acid of 121° was obtained that was very different from the monomer value of 106.9°. Density functional theory using B3PW91, HCTH407 and TPSS and MP2 calculations were performed using 6-311++G(d,p) and compared to experimentally determined values.
Daly Adam M.
Kukolich Stephen G.
Sargus Bryan
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