Global Fit of Torsion-Rotational Transitions in the First Three Torsional States of CH(3)OD.
A global fit of the observed high-resolution microwave (MW), millimeter-wave (MMW), and Fourier transform far-infrared (FIR) spectra for CH(3)OD has been performed using a reduced torsion-rotational Hamiltonian that is obtained from the one-large-amplitude internal-rotation model. The CH(3)OD data set contains 460 MW and MMW transitions with two or fewer quanta in the torsion, v(t) </= 2, and 2348 Fourier transform FIR transitions with v(t) </= 1 and J </= 21. The MW and MMW transitions have been fitted with a root-mean-square (rms) deviation of 0.11 MHz (0.098 MHz for J </= 10) while FIR transitions have a rms deviation of 0.0002 cm(-1). These deviations are approximately equal to the experimental uncertainties, indicating that the MW, MMW, and FIR spectral transitions have been fit to experimental accuracy. Copyright 2000 Academic Press.
Duan
YB
Department of Chemistry, The Ohio State University, Columbus, Ohio, 43210
McCoy
AB