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FOURIER TRANSFORM MICROWAVE SPECTROSCOPIC AND AB INITIO STUDIES OF THE $Kr-CH_{4}$ AND $Ar-CH_{4}$ VAN DER WAALS COMPLEXES

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/20338

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Title: FOURIER TRANSFORM MICROWAVE SPECTROSCOPIC AND AB INITIO STUDIES OF THE $Kr-CH_{4}$ AND $Ar-CH_{4}$ VAN DER WAALS COMPLEXES
Creators: Liu, Yaqian; Jäger, Wolfgang
Issue Date: 2002
Abstract: Rotational spectra of various isotopomers of the $Kr-CH_{4}$ van der Waals complex were recorded using a pulsed molecular beam Fourier transform microwave spectrometer. Transitions corresponding to two excited internal rotor states, namely the $j=1, K=0$ and $j=2, K=1$ states, were measured and assigned, in addition to the previously reported ground state $transitions.^{a}$ The $j=1, K=0$ state was found to be Coriolis perturbed by a nearby $j=1, K=1$ state. The spectra of the isotopomers containing $^{83}Kr$ showed nuclear quadrupole hyperfine structure. Rotational, centrifugal distortion, and quadrupole coupling constants were detemined and were used to obtain structural parameters. Ab initio potential energy surfaces of $Kr-CH_{4}$ and $Ar-CH_{4}$ were constructed at the CCSD(T) level of theory with the aug-cc-pVTZ basis set supplemented with bond functions. The dipole moments of the two complexes were also computed at various configurations. The obtained results from the ab initio calculations were compared with those from the experiment.
URI: http://hdl.handle.net/1811/20338
Other Identifiers: 2002-FA-10
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