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dc.creatorKumar, T. J. Dhilipen_US
dc.creatorStanton, John F.en_US
dc.creatorBarker, John R.en_US
dc.date.accessioned2009-07-29T13:07:10Z
dc.date.available2009-07-29T13:07:10Z
dc.date.issued2009en_US
dc.identifier2009-RE-08en_US
dc.identifier.urihttp://hdl.handle.net/1811/38394
dc.descriptionL. P. Olsen, M. D. Bartberger and K. N. Houk, J. Am. Chem. Soc., {\bf 125G. B. Ellison, J. M. Herbert, A. B. McCoy, J. F. Stanton and P. G. Szalay, J. Phys. Chem. A {\bf 108J. F. Arenas, F. J. Avila, J. C. Otero, D. Pel$\acute{aen_US
dc.descriptionAuthor Institution: Department of Atmospheric, Oceanic and Space Sciences, University of Michigan, Ann Arbor, MI 48105; Institute for Theoretical Chemistry, Department of Chemistry and Biochemistry, University of Texas at Austin, Austin, TX 78712; Department of Atmospheric, Oceanic and Space Sciences, University of Michigan, Ann Arbor, MI 48105en_US
dc.description.abstractThe important atmospheric reactions HO$_2$ + NO and OH + NO$_2$ lead to formation and dissociation of the cis- and trans- isomers of the HOONO complex. In the present work, the global HNO$_3$ potential energy surface (PES) is being studied by using high-level ab initio electronic structure methods. This PES, 3999 (2003).} and others in the same class have been studied previously by others. In the F + NO$_2$ reaction system, UCCSD(T) calculations showed that FONO isomerizes to FNO$_2$ through a tight transition state involving a two-state avoided curve crossing, 7639 (2004).}. A similar mechanism has been invoked for HOONO, which is isoelectronic with FONO. CASSCF multi-configurational calculations on the CH$_3$O + NO$_2$ reaction located a conical intersection near where single-configurational DFT methods predict an intrinsic energy barrier; the barrier was suggested to be an artifact$ez and J. Soto, J. Phys. Chem. A {\bf 112}, 249 (2008).}. In present work, the global HNO$_3$ PES is being investigated by both the UCCSD(T) and CASSCF methods in order to study the influence of low-lying excited electronic states on the ground state PES and reaction dynamics.en_US
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleHOONO ISOMERIZATION TO HONO$_2$ INVOLVING CONICAL INTERSECTIONSen_US
dc.typeArticleen_US


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