dc.creator Mackeprang, Kasper en_US dc.creator Kjaergaard, Henrik G. en_US dc.creator Salmi, Teemu en_US dc.creator Halonen, Lauri en_US dc.date.accessioned 2013-07-16T21:40:25Z dc.date.available 2013-07-16T21:40:25Z dc.date.issued 2013 en_US dc.identifier 2013-TG-11 en_US dc.identifier.uri http://hdl.handle.net/1811/55389 dc.description Author 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, Finland en_US dc.description.abstract In 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.iso en en_US dc.publisher Ohio State University en_US dc.title PERTURBATIVE CORRECTIONS TO THE CALCULATED TRANSITION FREQUENCY AND OSCILLATOR STRENGTH OF THE HYDROGEN BONDED OH-OSCILLATOR IN THE DONOR WATER MOLECULE IN WATER DIMER en_US dc.type Article en_US dc.type Image en_US dc.type Presentation en_US
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