Abstract
A study was conducted on the title reactions by using the ab initio direct dynamics method. For each individual reaction, the theoretical rate constants in the temperature range 200-3000 K were calculated by a full improved canonical variational transition state theory plus multidimensional semiclassical tunneling correction with the potential energies information calculated directly from a combination of PMP4 and BH&H-LYP methods. It was found that the total rate constants, which were calculated from the sum of the individual rate constants, were in good agreement with experimental ones presented.
Original language | English |
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Pages (from-to) | 4920-4928 |
Number of pages | 9 |
Journal | Journal of Chemical Physics |
Volume | 118 |
Issue number | 11 |
DOIs | |
Publication status | Published - 15 Mar 2003 |
Externally published | Yes |
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Sheng, L., Li, Z. S., Liu, J. Y., Xiao, J. F., & Sun, C. C. (2003). Ab initio direct dynamics studies on the reactions of H atoms with CH3Cl and CH3Br. Journal of Chemical Physics, 118(11), 4920-4928. https://doi.org/10.1063/1.1545676