Abstract
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. Anharmonicity and corner-cutting effects are implicitly accounted for without requiring a full potential energy surface. We test this method on the following three systems: a model one-dimensional double-well potential, the isomerization of malonaldehyde, and the isomerization of tropolone. The method is shown to be efficient and reliable.
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