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dc.creatorLin, Bon-Gien_US
dc.creatorWen, Shih-Mingen_US
dc.creatorMebel, A. M.en_US
dc.creatorHsu, Yen-Chuen_US
dc.date.accessioned2006-06-15T20:27:34Z
dc.date.available2006-06-15T20:27:34Z
dc.date.issued2002en_US
dc.identifier2002-TD-10en_US
dc.identifier.urihttp://hdl.handle.net/1811/20586
dc.descriptionAuthor Institution: INSTITUTE OF ATOMIC AND MOLECULAR SCIENCES, ACADEMIA SINICAen_US
dc.description.abstractThe equilibrium geometry of the ground electronic state of $C_{3}Ar$ has been determined to be T-shaped at the level of CCSD(T)/cc-pVQZ: $\ell(C - C)=1.298{\AA}, \angle C - C - C=173.75^{\circ}, \ell(C_{3} - Ar)=3.85{\AA}, \angle C_{3} - Ar = 90^{\circ}$. Its binding energy is about $130 cm^{-1}$ and the vdW stretch is $30 cm^{-1}$. The internal rotation of the complex is strongly coupled with the vdW stretch. Other conformers (two in-plane and one out-of-plane) have been identified as the $C_{3}$ moiety of the complex bends away from the equlibrium angle. The computation results will be used to qualitatively interpret our experimental observations.en_US
dc.format.extent143709 bytes
dc.format.mimetypeimage/jpeg
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleTHE AB INITIO CALCULATION OF THE $C_{3}$ - AR VAN DER WAALS COMPLEXen_US
dc.typearticleen_US


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