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- W2927720678 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." @default.
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- W2927720678 date "2019-08-01" @default.
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- W2927720678 title "A periodic Numerov approach applied to the torsional tunneling splitting in hydrogen peroxide, aliphatic alcohols and phenol" @default.
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- W2927720678 doi "https://doi.org/10.1016/j.cplett.2019.04.016" @default.
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