The reaction of O(3P) with CH2C1 radical has been studied using ab initio molecular orbital theory. G2 (MP2) method is used to calculate the geometrical parameters, vibrational frequencies and energies of various stat...The reaction of O(3P) with CH2C1 radical has been studied using ab initio molecular orbital theory. G2 (MP2) method is used to calculate the geometrical parameters, vibrational frequencies and energies of various stationary points on the potential energy surface. The reaction mechanism is revealed. The addition of 0(3P) with CH2C1 leads to the formation of an energy rich intermediate OCH2C1* which can subsequently undergo decomposition or isomerization to the final products. The calculated heat of reaction for each channel is in agreement with the experimental value. The production of H + CHC10 and Cl + CH20 are predicted to be the major channels. The overall rate constants are calculated using transition state theory on the basis of ab initio data. The rate constant is pressure independent and exhibits negative temperature dependence at lower temperatures, in accordance with the experimental results.展开更多
文摘The reaction of O(3P) with CH2C1 radical has been studied using ab initio molecular orbital theory. G2 (MP2) method is used to calculate the geometrical parameters, vibrational frequencies and energies of various stationary points on the potential energy surface. The reaction mechanism is revealed. The addition of 0(3P) with CH2C1 leads to the formation of an energy rich intermediate OCH2C1* which can subsequently undergo decomposition or isomerization to the final products. The calculated heat of reaction for each channel is in agreement with the experimental value. The production of H + CHC10 and Cl + CH20 are predicted to be the major channels. The overall rate constants are calculated using transition state theory on the basis of ab initio data. The rate constant is pressure independent and exhibits negative temperature dependence at lower temperatures, in accordance with the experimental results.
