Proton transfer in a polar solvent from ring polymer reaction rate theory.
We have used the ring polymer molecular dynamics method to study the Azzouz-Borgis model for proton transfer between phenol (AH) and trimethylamine (B) in liquid methyl chloride. When the A-H distance is used as the reaction coordinate, the ring polymer trajectories are found to exhibit multiple rec...
| Main Authors: | , , |
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| 格式: | Journal article |
| 语言: | English |
| 出版: |
2008
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