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QUANTUM DYNAMICS STUDIES OF THE VIBRATIONAL STATES OF HO$_3(X^2A'')$

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/31198

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dc.creator Yu, Hua-Gen en_US
dc.creator Braams, Bastiaan J. en_US
dc.date.accessioned 2008-01-12T13:36:36Z
dc.date.available 2008-01-12T13:36:36Z
dc.date.issued 2007 en_US
dc.identifier 2007-RH-03 en_US
dc.identifier.uri http://hdl.handle.net/1811/31198
dc.description Author Institution: Department of Chemistry, Brookhaven National Laboratory, Upton, NY 11973-5000; Department of Mathematics and Computer Science, Emory University,; Atlanta, Georgia 30322 en_US
dc.description.abstract We have explored the ground-state potential energy surface for HO$_3$ using the HCTH/aug-cc-pVTZ DFT method. Results show that there are two stable isomers, trans-HO$_3$ and cis-HO$_3$, with respect to the OH + O$_2$ dissociation limit. The binding energies are predicted to be 6.68 kcal/mole (D$_0$) for trans-HO$_3$ and 5.62 kcal/mole for cis-HO$_3$. The isomerisation barrier height is only 2.02 kcal/mole from the trans- isomer to the cis- one. The central O-O bond length is obtained as 1.6299 \AA \, in trans-HO$_3$ or 1.5958 \AA \, in cis-HO$_3$. A global potential energy surface has been constructed from thousands of ab initio energy points. Based on this surface, we have carried out a full dimensional quantum dynamics study. Results are used to compare with the FTIR experimental observations.} \vspace{1.5cm} en_US
dc.language.iso English en_US
dc.title QUANTUM DYNAMICS STUDIES OF THE VIBRATIONAL STATES OF HO$_3(X^2A'')$ en_US
dc.type article en_US