Abstract
We present a new least-action variational approximation for tunneling in polyatomic reactions based on the procedure developed by Garrett and Truhlar for atom-diatom reactions.63 The method calculates the semiclassical ground-state tunneling probability at every tunneling energy by minimizing the value of imaginary action integral along a family of paths ranging from the minimum energy path to the straight path. The method is illustrated by applications to two hydrogen-atom abstraction reactions from methane using analytical potential energy surfaces.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 6-17 |
| Number of pages | 12 |
| Journal | Journal of Chemical Theory and Computation |
| Volume | 6 |
| Issue number | 1 |
| DOIs | |
| State | Published - Jan 12 2010 |