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Torsional Dependence of the Effective Rotational Constants of H2O2 and H2S2

✍ Scribed by G. Pelz; K.M.T. Yamada; G. Winnewisser

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
554 KB
Volume
159
Category
Article
ISSN
0022-2852

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✦ Synopsis

The torsional potentials of (\mathrm{H}{2} \mathrm{O}{2}) and (\mathrm{H}{2} \mathrm{~S}{2}) were reanalyzed using the published data for the torsional energy levels. The variations of the effective rotational constants (A, B), and (C) of these two molecules upon torsional excitation have been reproduced well by calculating their quantum mechanical expectation values for the ground and for the three lowest torsional excited states. These calculations were performed with newly obtained torsional wavefunctions. By fitting the calculated rotational constants to the observed values, the dependences of the structural parameters on the torsional angle have been determined. The structural values at the torsional potential minimum are in close agreement with the experimentally derived structural parameters. The internal rotation tunneling occurs dominantly through the trans- rather than the cis-configuration. Upon passage through the cis- or trans-position, the internuclear SS- (OO-) distances increase by (0.1642 \AA(0.0486 \AA)), whereas the appropriate (\angle \mathrm{SSH}(\angle \mathrm{OOH})) angles close by 3 and (10 %) compared to their equilibrium values. ⑲93 Academic Press, Inc.

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