| Author(s): |
F Louis; Carlos A. Gonzalez; Robert E. Huie; Michael J. Kurylo III; |
| Title: |
An Ab Initio Study of the Kinetics of the Reactions of Halomethanes With the Hydroxyl Radical. 2. A Comparison Between Theoretical and Experimental Values of the Kinetic Parameters for 12 Partially Halogenated Methanes |
| Published: |
September 01, 2000 |
| Abstract: |
Ab initio calculations have been performed for the H-atom abstraction reactions from a series of halogenated methanes by the hydroxyl radical. Geometry optimization and vibrational frequency calculations were performed for reactants, transition states and products at the MP2/6-311G(2d,2p) level of theory. Single-point energy calculations were carried out at the PMP2/6-311G(3df,2p) and PMP4/6-311++G(3df,3pd) levels. Canonical transition state theory was used to predict the rate constants as function of the temperature (250 K to 400 K) taking into account the tunneling correction. Atmospheric lifetimes and infrared radiative forcings of halomethanes were estimated based on results of these ab initio calculations. |
| Citation: |
Journal of Physical Chemistry A |
| Volume: |
104 |
| Issue: |
No. 38 |
| Keywords: |
ab initio;atmospheric lifetime;halomethanes;hydroxyl radical;radiative forcing |
| Research Areas: |
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