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PSEUDOROTATION IN TETRAHYDROFURAN: SPECTROSCOPIC AND MODEL POTENTIAL ANALYSIS

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/20352

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Title: PSEUDOROTATION IN TETRAHYDROFURAN: SPECTROSCOPIC AND MODEL POTENTIAL ANALYSIS
Creators: Melnik, Dmitry G.; Miller, Terry A.; De Lucia, Frank C.
Issue Date: 2002
Abstract: The previously $reported^{a}$ rotational structure of the $n = 0 \to n = 2$ pseudorotational band observed in the region of $182-335$ GHz, has been analyzed together with the data available from microwave $measurements^{b}$. A total of 280 transitions in the microwave and submillimeterwave region were globally fit to the Hamiltonian that we proposed $earlier.^{a}$ The molecular parameters obtained from this fit are consistent with those recently reported from microwave measurements of the 6 lowest pseudorotational $states.^{c}$ We have attempted to use the totality of the available experimental data to develop an empirical model of the potential surface along the pseudorotational path. Ab initio calculations were also used to describe the potential surface along the pseudorotational path. The results of the modeling and comparisons between ab initio and empirical surfaces will be discussed.
URI: http://hdl.handle.net/1811/20352
Other Identifiers: 2002-FC-08
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