ROTATIONAL ANALYSIS OF THE VIBRATIONAL GROUND STATE OF ACETONE, $CH_{3}COCH_{3}$
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Date
1998
Journal Title
Journal ISSN
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Publisher
Ohio State University
Abstract
An effective rotational $Hamiltonian^{a}$ was used to analyze rotational transitions in the vibrational ground state of acetone. Microwave and mm-wave measurements from the $literature^{b}$ were combined with new measurements between 260 and 350 GHz and with new FT microwave frequencies in a global fit of all four torsional substates. Over 500 frequencies between 8 and 350 GHz were fit for transitions involving energy levels with J up to 34 and $K_{a}$ up to 10. In one (preliminary) fit, 31 spectroscopic parameters were used to fit 555 frequencies to a dimensionless standard deviation of 1.25. The parameters determined in the least-squares fit were: $\rho = 0.0621754(64), \beta = 25.8160(73)$ deg., parameters equivalent to the rotational, quartic and sextic distortion constants, the internal energy tunneling parameters $\epsilon_{01} = -763.436(83) MHz, \epsilon_{1-1} = 0.1057(62) MHz, \epsilon_{11} = 0.991(34) MHz, \epsilon_{02} = 0.585(14) MHz$ and ten tunneling constants related to the rotational and distortion constants. This particular fit is not quite satisfactory because a number of transitions, including low $K_{**}$ R-transitions, had to be excluded from the fit.
Description
$^{a}$ P. Groner, J. Chem. Phys. 107, 4483 (1997). $^{b}$ R. Peter and H. Dreizler, Z. Naturforsch. A 20, 301 (1965); J.M. Vacherand, B.P. Van Eijck, J. Burie and J. Demaison, J. Mol. Spectrosc. (1986) 118, 355; F. Oldag and D.H. Sutter, Z. Naturforsch. A (1992) 478, 527 (1992).
Author Institution: Department of Chemistry, University of Missouri - Kansas City; Department of Physics, Ohio State University; National Institute of Standards and Technology, Optical Technology Division
Author Institution: Department of Chemistry, University of Missouri - Kansas City; Department of Physics, Ohio State University; National Institute of Standards and Technology, Optical Technology Division