Anharmonic kinetics of the cyclopentane reaction with hydroxyl radical.

ABSTRACT: Cyclopentane is one of the major constituents of transportation fuels, especially jet fuel and diesel, and also is a volatile organic compound with a significant presence in the atmosphere. Hydrogen abstraction from cyclopentane by hydroxyl radical plays a significant role in combustion and atmospheric chemistry. In this work we study the kinetics of this reaction at 200-2000 K using direct dynamics calculations in which the potential energy surface is obtained by quantum mechanical electronic structure calculations. The forward and reverse barrier heights and reaction energies obtained by the CCSD(T)-F12a/jun-cc-pVTZ coupled cluster calculations are used as a benchmark to select an accurate electronic structure method among 36 combinations of exchange-correlation functional and basis set.

SUBMITTER: Wu J 

PROVIDER: S-EPMC8157450 | biostudies-literature | 2020 Jan

REPOSITORIES: biostudies-literature