ELECTRONIC BAND CONTOUR CALCULATION OF TOLUENE
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Date
1980
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Ohio State University
Abstract
The rotational contour of the origin band of toluene has been computed within the framework of the asymmetric top with free internal rotation (1). With the basis |J, Ka, Kc, M, m $>$ and the barrier height equal to zero, the energy matrix becomes diagonal in the torsional quantum number, m, and the secular equation is then factorable into even and odd K sub-blocks. The selection rules for dipole radiation are the same as for the rigid asymmetric top with the additional constraint that $\Delta m = $O. A general program has been written so that the rotational band contour for any molecule in this class may be computed.
Description
$^{1}$ E. B. Wilson, JR., C. C. Lin, and D. R. Lide, JR., J. Chem. Phys. 23, 136--142 (1955).
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