The use of scaled moments of inertia in experimental structure determinations of polyatomic molecules |
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Authors: | Rajiv J. Berry Mariin D. Harmony |
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Affiliation: | 1. Department of Chemistry, University of Kansas, 66045, Lawrence, Kansas, USA
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Abstract: | Recently developed procedures for determining near-r e structures (r m p )from scaled ground-state moment of inertia data have been extended to general polyatomic molecules. A simple and general empirical method for correctingl m p moments for the large vibration-rotation effects of deuterium substitution has been proposed and illustrated for a variety of polyatomic molecules. The correction requires utilization of a bond elongation parameter,δr D ,whose experimental value is found to be approximately 0.003 Å. A theoretical justification of the approximation has been provided for linear triatomic molecules. |
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