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Analytic Route to Tunneling Splittings Using Semiclassical Perturbation Theory.

Timothy A H Burd¹, David C Clary¹

¹Physical and Theoretical Chemical Laboratory, University of Oxford, South Parks Road, Oxford OX1 3QZ, United Kingdom.

Journal of Chemical Theory and Computation

|May 1, 2020

Summary

We developed a fast and accurate method to calculate tunneling splittings in complex chemical systems using ab initio computations. This approach simplifies the analysis of molecular dynamics and reaction pathways.

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Area of Science:

Quantum chemistry
Theoretical chemistry
Chemical physics

Background:

Tunneling splittings are crucial for understanding reaction dynamics in multidimensional systems.
Accurate calculation of tunneling splittings often requires computationally expensive methods.
Existing methods may not fully account for anharmonicity and corner-cutting effects.

Purpose of the Study:

To present an efficient, analytical, and simple computational route for approximating tunneling splittings.
To enable direct calculation from ab initio data without a full potential energy surface.
To provide a reliable tool for studying chemical dynamics.

Main Methods:

Combines the Wentzel-Kramers-Brillouin (WKB) approximation with vibrational perturbation theory.
Implicitly accounts for anharmonicity and corner-cutting effects.
Utilizes direct ab initio computations.

Main Results:

The method provides accurate approximations for tunneling splittings.
Demonstrated efficiency and reliability on model and real chemical systems.
Successfully applied to malonaldehyde and tropolone isomerization.

Conclusions:

The developed method offers an efficient and reliable approach to approximate tunneling splittings.
Simplifies the study of tunneling phenomena in multidimensional chemical systems.
Facilitates direct application using ab initio data.