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dc.creatorShieh, Jau-Chinen_US
dc.creatorChang, Jia-Linen_US
dc.creatorLin, Yi-Jien_US
dc.creatorMebel, A. M.en_US
dc.creatorChen, Yit-Tsongen_US
dc.date.accessioned2006-06-15T19:21:48Z
dc.date.available2006-06-15T19:21:48Z
dc.date.issued1999en_US
dc.identifier1999-TG-12en_US
dc.identifier.urihttp://hdl.handle.net/1811/19490
dc.description$^{a}$A.M. Mebel, Y.-T. Chen and S.H. Lin, Chem. Phys. Lett., 258, 53 (1996). $^{b}$A.M. Mebel, Y.-T. Chen and S.H. Lin, J. Chem. Phys., 105, 9007 (1996).en_US
dc.descriptionAuthor Institution: Department of Chemistry, National Taiwan Universityen_US
dc.description.abstractThe two-photon allowed vibronic spectra of jet-cooled allene $(H_{2}CCCH_{2})$ and propyne $(H_{3}CCCH)$ at 7.5-9 eV have been observed by $2 + 1$ REMPI spectroscopy. Excited electronic states of $2^{1}A_{1}(\pi-3p/\pi-\pi^{\ast}), 2^{1}A_{2}(\pi-3p), 2^{1}B_{1}(\pi-3p)$ and $3^{1}A_{1}(\pi-3d/\pi-\pi^{\ast})$ in allene and $^{1}A_{2} (\pi-\pi^{\ast})$ in propyne are responsible for the observed spectra according to recent ab initio calculations. Geometries of the singlet excited electronic states of allene and propyne have been optimized at the CASSCF level of theory with the $6-31 1(2+)G^{\ast\ast}$ basis set. Vertical and adiabatic excitation energies, calculated by the MRCI and EOM-CCSD methods are compared with experiment. Vibrational frequencies and normal coordinates for the ground and excited states are used for the calculations of vibrational overlap integrals and Franck-Condon factors, taking into account distortion, displacement and normal mode mixing (Duschinsky matrix), as we demonstrated previously in the ethylene $case.^{a,b}$ Major features of the observed vibronic spectra of allene and propyne will be interpreted on the basis of computed Franck-Condon factors. REMPI spectra to cover the energy range of 6 eV to ionization potential are undertaken.en_US
dc.format.extent141168 bytes
dc.format.mimetypeimage/jpeg
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleOBSERVATION AND AB INITIO CALCULATION OF THE TWO-PHOTON VIBRONIC SPECTROSCOPY OF JETCOOLED ALLENE AND PROPYNEen_US
dc.typearticleen_US


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