A GLOBAL POTENTIAL ENERGY SURFACE FOR HNO$_3$

Abstract

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 30322A potential energy surface has been fit to the energy and energy gradient for thousands of configurations of HNO$_3$. 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