Analytic route to tunneling splittings using semiclassical perturbation theory
We present an efficient, analytical, and simple route to approximating tunneling splittings in multidimensional chemical systems, directly from ab initio computations. The method is based on the Wentzel–Kramers–Brillouin (WKB) approximation combined with the vibrational perturbation theory. Anharmon...
| Hauptverfasser: | , |
|---|---|
| Format: | Journal article |
| Sprache: | English |
| Veröffentlicht: |
American Chemical Society
2020
|