An Accurate Multi-Channel Multi-Reference Full-Dimensional Global Potential Energy Surface for the Lowest Triplet State of H2O2Physical Chemistry Chemical Physics
AbstractThe lowest triplet state of the H2O2 system features multiple reaction channels, including several relevant to the combustion of H2. To accurately map out the global potential energy surface, ~28 000 geometries were sampled over a large configuration space including all important asymptotes, and electronic energies at these points were calculated at the level of the explicitly correlated version of the multi-reference configuration interaction (MRCI-F12) method. A new multi-channel global potential energy surface was constructed by fitting the ab initio data set using a permutation invariant polynomial-neural network method, resulting in a total root mean square fitting error of only 6.7 meV (0.15 kcal mol-1). Various kinetics and dynamical properties of several relevant reactions were calculated on the new MRCI potential energy surface, and compared with the available experimental results.
Research Center/Lab(s)Center for High Performance Computing Research
Document TypeArticle - Journal
Rights© 2016 The Royal Society of Chemistry, All rights reserved.
Citation InformationJun Li, Richard Dawes and Hua Guo. "An Accurate Multi-Channel Multi-Reference Full-Dimensional Global Potential Energy Surface for the Lowest Triplet State of H2O2" Physical Chemistry Chemical Physics Vol. 18 Iss. 43 (2016) p. 29825 - 29835
Available at: http://works.bepress.com/richard_dawes/103/