OSU Navigation Bar

The Ohio State University University Libraries Knowledge Bank

VIBRATIONAL SPECTRA AND ENERGETICS OF THE WATER HEPTAMER ANION

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/31596

Show full item record

Files Size Format View
abstract.gif 17.24Kb GIF image Thumbnail of VIBRATIONAL SPECTRA AND ENERGETICS OF THE WATER HEPTAMER ANION

Title: VIBRATIONAL SPECTRA AND ENERGETICS OF THE WATER HEPTAMER ANION
Creators: Diri, Kadir; Sommerfeld, Thomas; Jordan, K. D.; Roscioli, Joseph R.; Johnson, Mark A.
Issue Date: 2007
Abstract: In 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.
URI: http://hdl.handle.net/1811/31596
Other Identifiers: 2007-TH-03
Bookmark and Share