A GLOBAL POTENTIAL ENERGY SURFACE FOR HNO$_3$

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2005

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Ohio State University

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A potential energy surface has been fit to the energy and energy gradient for thousands of configurations of HNO3. Prior to explicit inclusion of data for the cis,perp-HOONO conformation, this isomer was predicted to be a local minimum on the fitted surface. The status of cis,perp-HOONO as a minimum was later confirmed through {\it ab initio} frequency calculations. Molecular dynamics simulations were carried out on the fitted surface to investigate the cis/trans isomerization of the HOONO structure.

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Author Institution: Institute for Theoretical Chemistry, Department of Chemistry, University of Texas at; Austin, Austin, TX 78712; Cherry L. Emerson Center of Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322

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http://hdl.handle.net/1811/30426

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Abstracts of OSU International Symposium on Molecular Spectroscopy 2000-2009