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A simplistic computational procedure for tunneling splittings caused by proton transferстатья
- Автор: Tikhonov Denis S.
- Журнал: Structural Chemistry
- Год издания: 2021
- Издательство: Springer-Verlag
- Местоположение издательства: Heidelberg, Germany
- DOI: 10.1007/s11224-021-01845-4
- Аннотация: In this manuscript, we present an approach for computing tunneling splittings for large amplitude motions. The core of the approach is a solution of an effective one-dimensional Schrödinger equation with an effective mass and an effective potential energy surface composed of electronic and harmonic zero-point vibrational energies of small amplitude motions in the molecule. The method has been shown to work in cases of three model motions: nitrogen inversion in ammonia, single proton transfer in malonaldehyde, and double proton transfer in the formic acid dimer. In the current work, we also investigate the performance of different DFT and post-Hartree–Fock methods for prediction of the proton transfer tunneling splittings, quality of the effective Schrödinger equation parameters upon the isotopic substitution, and possibility of a complete basis set (CBS) extrapolation for the resulting tunneling splittings.
- Добавил в систему: Тихонов Денис Сергеевич