Other
Scientific paper
Jun 2009
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2009mss..confere08k&link_type=abstract
"International Symposium On Molecular Spectroscopy, 64th Meeting, Held 22-26 June, 2009 at Ohio State University. http://molspec
Other
Mini-Symposium: Conical Intersections
Scientific paper
The 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 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. A similar mechanism has been invoked for HOONO, which is isoelectronic with FONO. CASSCF multi-configurational calculations on the CH_3O + 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. 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.
L. P. Olsen, M. D. Bartberger and K. N. Houk, J. Am. Chem. Soc., 125, 3999 (2003)
G. B. Ellison, J. M. Herbert, A. B. McCoy, J. F. Stanton and P. G. Szalay, J. Phys. Chem. A 108, 7639 (2004).
J. F. Arenas, F. J. Avila, J. C. Otero, D. Peláez and J. Soto, J. Phys. Chem. A 112, 249 (2008).
Barker John R.
Dhilip Kumar T. J.
Stanton John F.
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