Abstract
Abstract The adapted Numerov approach was extended to periodic problems and applied to the torsional tunneling splitting of six increasingly complex target systems carrying a hydroxy-group. The deviations from experiment remained on the order of 1 cm−1, except for phenol in which the exceptionally small ground-state tunneling-splitting of 0.0017 cm−1 was found in very good agreement with the experimental value of 0.0019 cm−1. Overall, the accuracy of the periodic Numerov approach for the treatment of torsional tunneling is on the same order as alternative approaches, but at a substantially reduced computational demand due to the restriction of the problem to the respective degree of freedom.
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