Babić, Tea; Eraković, Mihael; Cvitaš, Marko Tomislav (2024) Tunneling Splittings of the Protonated Water and Water Dimer. Croatica Chemica Acta, 97 (4). pp. 217-229. ISSN 00111643
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Abstract
Tunneling splittings (TS) in the ground state (GS) and selected vibrationally excited states of hydronium and Zundel cation are determined using the recently-developed Jacobi fields instanton method in full dimensionality and results compared to the previous numerically exact calculations. It is found that the TSs for the states that have higher energy than the barrier height can still be accurate and follow the correct trends (relative to the GS TS) if the contribution of the transverse modes dominates the splitting. Rearrangements between adjacent minima in Zundel cation have been studied in terms of minimum-action paths. TSs due to monomer inversion and internal rotation have been converged for the GS and the excited lowest-frequency mode. Observation of the fine splittings in the lowest branch of its TS pattern due to bifurcations, which break bonds to the shared proton, is precluded by symmetry.
| Item Type: | Article | ||||||||
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| Uncontrolled Keywords: | instanton theory; tunneling splittings; vibrational spectra; WKB; semiclassical vibrational dynamics; quantum molecular dynamics; bound states; protonated water clusters | ||||||||
| Subjects: | NATURAL SCIENCES NATURAL SCIENCES > Physics |
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| Divisions: | Division of Physical Chemistry | ||||||||
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| Depositing User: | Mihael Eraković | ||||||||
| Date Deposited: | 11 Dec 2025 11:38 | ||||||||
| URI: | http://fulir.irb.hr/id/eprint/10403 | ||||||||
| DOI: | 10.5562/cca4132 |
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