Ammonia quantum tunneling in cold rare-gas He and Ar clusters and factorial design approach for methodology evaluation

Porto, Caio M.; Barros, Gabriel de A.; Santana, Lucas Chuman; Moralles, Ana C.; Morgon, Nelson H.

doi:10.1007/s00894-022-05267-9

Cited by 2 publications

(1 citation statement)

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“…The case which is amenable to the treatment by both functions [23,31,39] makes use of the so-called trigonometric DWP (TDWP). In the previous years TDWP was applied to numerous objects [23,24,25,31,39,40,43,44]. The aim of the present article is to show that TDWP enables one to construct an analytically tractable model for PT resonant activation in HB.…”

Section: Introductionmentioning

confidence: 93%

Model for vibrationally enhanced tunneling of proton transfer in hydrogen bond

Sitnitsky

2023

Preprint

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Theoretical analysis of the effect of an external vibration on proton transfer (PT) in a hydrogen bond (HB) is carried out. It is based on the two-dimensional Schrödinger equation with trigonometric double-well potential. Its solution obtained within the framework of the standard adiabatic approximation is available. An analytic formula is derived that provides the calculation of PT rate with the help of elements implemented in Mathematica. We exemplify the general theory by calculating PT rate constant for the intermolecular HB in the Zundel ion H 5 O + 2 (oxonium hydrate). This object enables one to explore a wide range of the HB lengths. Below some critical value of the frequency of the external vibration the calculated PT rate yields extremely rich resonant behavior (multiple manifestations of bell-shaped peaks). It takes place at symmetric coupling of the external vibration to the proton coordinate. This phenomenon is absent for anti-symmetric and squeezed mode couplings.

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