摘要
The three potential surfaces for reactions of the O atom to abstract H atoms from CH2F2 and CH2Cl2 were studied using the ab initio method. The frequencies, geometries and energies of all species are calculated. The best estimates of the heat of reactions are 30.92 KJ/mol and 13.01 KJ/mol, and, the best potential barrier heights for both reactions are calculated to be 74.50 KJ/mol and 67.22 KJ/mol, respectively. the second-order rate coefficients calculated are 2.8721x10(-21) and 4.2522x10(-20) cm(3)/molecule-s at 298 K, respectively.
The three potential surfaces for reactions of the O atom to abstract H atoms from CH2F2 and CH2Cl2 were studied using the ab initio method. The frequencies, geometries and energies of all species are calculated. The best estimates of the heat of reactions are 30.92 KJ/mol and 13.01 KJ/mol, and, the best potential barrier heights for both reactions are calculated to be 74.50 KJ/mol and 67.22 KJ/mol, respectively. the second-order rate coefficients calculated are 2.8721x10(-21) and 4.2522x10(-20) cm(3)/molecule-s at 298 K, respectively.
