Mechanism, kinetics and atmospheric fate of CF3CH CH2, CF3CF CH2, and CF3CF CF2 by its reaction with OH-radicals: CVT/SCT/ISPE and hybrid meta-DFT methods
The dual level direct dynamic study is carried out for the title reactions. The dynamic calculations are performed using VTST with ISPE method. PES are obtained at M06-2X/MG3S//M06-2X/6-31+G(d,p) level of theory. The temperature dependent rate coefficients for the test molecules over the temperature range of 2003000K are computed. The atmospheric lifetimes and GWPs for the test molecules are reported.
cvt/sct/ispe dual level lifetime gwp hfos radiative forcing