Theoretical investigations on mechanisms and kinetics of the CH3CFClO2· with ClO· reaction in the atmosphere

摘要

CH CFClO • with ClO• reaction: optimized B3LYP geometries of the intermediates and transition stats at B3LYP/6–311 +  + G(d,p) level. The values in bold are obtained at M06-2X/6–311 +  + G(d,p) level. Bond distances are given in Å.