Abstract

Accurate and efficient determination of thermodynamics and kinetics is long pursued but hindered by electronic energy calculations due to very high computational cost. In this work, we propose a Cascaded Group Additivity (CGA)-ONIOM-DFT framework targeting fast thermodynamic and kinetic predictions. We studied the reaction of cyclopentane with OH radical as a proof-of-principle demonstration. The CGA-ONIOM method accurately constructed the potential energy surface with a mean unsigned error of 0.20 kcal∙mol-1 compared to the full-level CCSD(T)/CBS results. The calculated rate constants agree well with the experimental data, suggesting the feasibility of using the CGA-ONIOM-DFT framework for combustion chemical kinetics.

Full Text

Published Version

Talk to us

Join us for a 30 min session where you can share your feedback and ask us any queries you have

Schedule a call

Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.