2021
DOI: 10.19261/cjm.2021.834
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Pseudo Jahn-Teller Origin of the Proton-transfer Energy Barrier in the Hydrogen-bonded [FHF]-System

Abstract: The results of ab initio calculations of the adiabatic potential energy surfaces for the proton-bound [FHF]- system at different F-F distances have been rationalized in the framework of the vibronic theory. It is shown that the instability of the symmetric D∞h structure at increased F∙∙∙F distances and the proton displacement to one of the fluorine atoms is due to the pseudo Jahn–Teller mixing of the ground 1Σg electronic state with the lowest excited state of 1Σu symmetry through the asymmetric σu vibrational… Show more

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Cited by 7 publications
(18 citation statements)
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“…By way of example, we show here the results of ab initio calculations of the proton transfer reaction in the hydrogen-bounded anion [FHF] -(Fig. 2), which fully confirms the above basic statement about the PJTE origin of the reaction barrier [18].…”
Section: The Chemical Reaction As a Pseudo Jahn-teller Effectsupporting
confidence: 83%
See 1 more Smart Citation
“…By way of example, we show here the results of ab initio calculations of the proton transfer reaction in the hydrogen-bounded anion [FHF] -(Fig. 2), which fully confirms the above basic statement about the PJTE origin of the reaction barrier [18].…”
Section: The Chemical Reaction As a Pseudo Jahn-teller Effectsupporting
confidence: 83%
“…Several other examples of ab initio calculated parameters of PJTE-induced energy barriers of chemical reactions see in [19,20]. Å, and ω=1523.78 cm -1 in case (d) [18].…”
Section: The Chemical Reaction As a Pseudo Jahn-teller Effectmentioning
confidence: 99%
“…Several theories have been set forth to explain this phenomenon, ranging from the semi-classical theory of transition states to the theories of quantum mechanics [179,180]. Hydrogen tunneling has been evaluated with the help of the Pseudo-Jahn-Teller Effect [181]. In general, quantum tunneling is a phenomenon in which the energy barrier of its transfer reaction has a much higher value than the sum of the energy values of the tunneling reaction components.…”
Section: The Adenosylcobalamin Cofactor-dependent Bioprocesses With A...mentioning
confidence: 99%
“…1b. [29][30][31] In some cases, structural phase transitions in crystals with local JTE distortions can be treated in the mean field approximation employing just the APES of the local centers.…”
Section: Adiabatic Potentials Vs Observables In Jahn-teller Effectsmentioning
confidence: 99%