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dc.creatorDiri, Kadiren_US
dc.creatorSommerfeld, Thomasen_US
dc.creatorJordan, K. D.en_US
dc.creatorRoscioli, Joseph R.en_US
dc.creatorJohnson, Mark A.en_US
dc.date.accessioned2008-01-12T14:07:46Z
dc.date.available2008-01-12T14:07:46Z
dc.date.issued2007en_US
dc.identifier2007-TH-03en_US
dc.identifier.urihttp://hdl.handle.net/1811/31596
dc.descriptionAuthor Institution: Department of Chemistry and Center for Molecular and Materials Simulations, University of Pittsburgh, Pittsburgh, Pennsylvania 15260; Sterling Chemistry Laboratory, Yale University, P.O. Box 208107, New Haven, Connecticut 06520en_US
dc.description.abstractIn this work we analyze the vibrational spectra of the (H$_2$O)$_7^-$ cluster obtained by the Yale part of the team. The spectrum is interesting due to the appearance of different (H$_2$O)$_7^-$ isomers depending on the number of attached Ar atoms. Parallel tempering Monte Carlo simulations performed using a one-electron model Hamiltonian with Drude oscillators to account for the polarization effects and dispersion interactions} \textbf{2001}, \textit{114}, 10717.} are used to identify low-lying isomers of (H$_2$O)$_7^-$. Selected low-energy isomers are then characterized by means of the all-electron Becke3LYP, MP2, and CCSD(T) methods. We propose an assignment of the observed spectra based on comparison of calculated harmonic spectra and electron binding energies with the corresponding experimental values.en_US
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleVIBRATIONAL SPECTRA AND ENERGETICS OF THE WATER HEPTAMER ANIONen_US
dc.typearticleen_US


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