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dc.creatorMackeprang, Kasperen_US
dc.creatorKjaergaard, Henrik G.en_US
dc.creatorSalmi, Teemuen_US
dc.creatorHalonen, Laurien_US
dc.date.accessioned2013-07-16T21:40:25Z
dc.date.available2013-07-16T21:40:25Z
dc.date.issued2013en_US
dc.identifier2013-TG-11en_US
dc.identifier.urihttp://hdl.handle.net/1811/55389
dc.descriptionAuthor Institution: Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen $\O$; Laboratory of Physical Chemistry, Department of Chemistry, P.O. Box 55, A.I. Virtasen aukio 1, FI-00014, University of Helsinki, Helsinki, Finlanden_US
dc.description.abstractIn order to correct for the inaccuracies of local mode calculated transition frequencies and oscillator strengths of the X-H$\cdots$Y stretch in hydrogen bonded binary complexes, perturbation theory has been applied to the water dimer. In this model the hydrogen bonded OH-oscillator in the donor water unit has been perturbed by coupling to the six low frequency intermolecular modes of the binary complex. The first- and second-order corrections to the energy and the first-order correction to the wavefunction has been obtained for the ground and excited states of water dimer. The method and results obtained using the method on the water dimer will be presented and discussed. %\vspace{1em} %aption{Transition frequency and the dimensionless oscillator strength of the fundamental transition of the bonded OH stretch in the donor water unit}\\ %\\begin{tabular}{p{5cm} p{5cm} p{3cm}} %\hline % & transition frequency/cm$^{-1}$ & oscillator strength \\ %\hline %%3D local mode & 3541 & $5.4\times10^{-5}$ \\ %3D local mode + PT & 3587 & $4.1\times10^{-5}$\\ %Experiment & 3601$^a$ & $2.5\times10^{-5b}$\\ %\\ %\multicolumn{3}{l}{$^a$ Buck, U.; Huisken, F. Chem. Rev. 2000, 100, 3863-3890} \\ %\multicolumn{3}{l}{$^b$ Slipchenko, M. N.; Kuyanov, K. E.; Sartakov, B. G.; Vilesov, A. F.; J. Chem. Phys. 2006, 124, 241101}\\ %\hline %\\end{tabular} %\vspace{1em}en_US
dc.language.isoenen_US
dc.publisherOhio State Universityen_US
dc.titlePERTURBATIVE CORRECTIONS TO THE CALCULATED TRANSITION FREQUENCY AND OSCILLATOR STRENGTH OF THE HYDROGEN BONDED OH-OSCILLATOR IN THE DONOR WATER MOLECULE IN WATER DIMERen_US
dc.typeArticleen_US
dc.typeImageen_US
dc.typePresentationen_US


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