A fitting formula is proposed to approximate the falloff curves of the pressure- and temperature-dependent unimolecular reaction rate constants. Compared with the widely used Troe's formula, the present expression has the potential to substantially reduce the computation time in its evaluation because of the mathematical simplicity. Four testing reactions from the VariFlex program package were used to examine the accuracy of the present formula, showing improved performance as compared with previous expressions.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Organic Chemistry
- Inorganic Chemistry