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APPLICATION OF EFFECTIVE ROTATIONAL HAMILTONIANS FOR TWO - ROTOR MOLECULES

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/13445

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Title: APPLICATION OF EFFECTIVE ROTATIONAL HAMILTONIANS FOR TWO - ROTOR MOLECULES
Creators: Groner, P.
Issue Date: 1996
Abstract: Effective rotational Hamiltonians for molecules with one periodic internal motion have been described a few years $ago^{a}$. The same paper also outlined the extension of the model to molecules with more than one periodic motions. Such a Hamiltonian was recently implemented in a computer program to analyze spectra of two-rotor molecules such as $CH_{3}OCH_{3}$ and $CH_{3}COCH_{3}$. Because the analysis was not completely satisfactory, the theoretical treatment was modified producing a different effective rotational Hamiltonian for such molecules. It was subsequently applied, with better success, to the analysis of the same spectra. For the ground state of $CH_{3}OCH_{3}$, 232 rotational transition frequencies of all symmetry species taken from the literature could be fit to an effective rotational Hamiltonian containing 16 parameters, among them 4 internal rotation or tunneling parameters, to yield a standard deviation of 60 kHz; however, about 20 assigned transition frequencies had to be excluded from the fit. Detailed results for the ground and vibrational excited states of $CH_{3}OCH_{3}$, for the ground state of $CH_{3}COCH_{3}$, and for other examples, will be given in the presentation.
URI: http://hdl.handle.net/1811/13445
Other Identifiers: 1996-MF-07
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