An efficient route to thermal rate constants in reduced dimensional quantum scattering simulations: applications to the abstraction of hydrogen from alkanes.
We present an efficient approach to the determination of two-dimensional potential energy surfaces for use in quantum reactive scattering simulations. Our method involves first determining the minimum energy path (MEP) for the reaction by means of an ab initio intrinsic reaction coordinate calculati...
| Main Authors: | , , |
|---|---|
| פורמט: | Journal article |
| שפה: | English |
| יצא לאור: |
2011
|