Untersuchungen zur Temperaturabhängigkeit von Spezies-Übergangswahrscheinlichkeiten, Arrhenius- Parametern und Tafel-Brönsted-Koeffizienten für reaktive Prozesse in kondensierten Systemen unter Berücksichtigung von Potentialanharmonizitäten

Engler, C.; Wiegratz, S.

doi:10.1515/zpch-1986-26742

Zeitschrift Für Physikalische Chemie

1986

DOI: 10.1515/zpch-1986-26742

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Untersuchungen zur Temperaturabhängigkeit von Spezies-Übergangswahrscheinlichkeiten, Arrhenius- Parametern und Tafel-Brönsted-Koeffizienten für reaktive Prozesse in kondensierten Systemen unter Berücksichtigung von Potentialanharmonizitäten

C. Engler¹,

S. Wiegratz²

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Contribution of Medium Phonons to the Transition Probability of Reactive Processes on Solid/Solution Interfaces. Joint Treatment of Classical and Quantum Parts of the Medium

Engler¹,

Rabe²

1986

Physica Status Solidi (b)

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Quantumstatistical calculations are made of transition probabilities for reactive processes on solid/ liquid interfaces, which are assisted b y multi-phonon-transitions of the surrounding medium.A joint treatment of a classical (solvent) and a quanta1 (lattice) part of the medium effect upon reactive transitions is given. Numerical calculations are carried out in different approximations.Quantenstatistische Berechnung von ubergangswahrscheinlichkeiten fur reaktive Prozesse a n der Grenzflache fest/flussig werden durchgefiihrt. Diese sind von Multi-Phononen-Vbergiingen des umgebenden Mediums begleitet. Es wird eine gemeinsame Behandlung des klassischen (Solvens) und des Quanten-(Gitter) Medium-Effekts auf reaktive UbergBnge gegeben. Numerische Rechnungen werden auf verschiedenen Naherungsstnfen durchgefuhrt.

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Contribution of Medium Phonons to the Transition Probability of Reactive Processes on Solid/Solution Interfaces. Joint Treatment of Classical and Quantum Parts of the Medium

Engler¹,

Rabe²

1986

Physica Status Solidi (b)

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Chemical species conversion in condensed systems or at interfaces: quantum and classical regime of anharmonic Franck-Condon transitions

Schultz

Engler

Lorenz

1990

Theoret. Chim. Acta

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Summary. The relation of quantum to classical regime of Franck-Condon transitions is investigated, focussing on transitions in diabatic, anharmonic 1D potentials of a reactive subsystem which allow for chemical bond formation and partial charge transfer. A survey of numerical results is given for the range of both regimes under different system characteristics, including the diabatic barrier height of the reactive subsystem, the transfer distance (barrier breadth), and the reduced mass (1 to ~) of the reactive mode. Energy distribution of transition components and of state-resolved statistical lifetimes are briefly discussed.

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Untersuchungen zur Temperaturabhängigkeit von Spezies-Übergangswahrscheinlichkeiten, Arrhenius- Parametern und Tafel-Brönsted-Koeffizienten für reaktive Prozesse in kondensierten Systemen unter Berücksichtigung von Potentialanharmonizitäten

Cited by 2 publications

References 0 publications

Contribution of Medium Phonons to the Transition Probability of Reactive Processes on Solid/Solution Interfaces. Joint Treatment of Classical and Quantum Parts of the Medium

Contribution of Medium Phonons to the Transition Probability of Reactive Processes on Solid/Solution Interfaces. Joint Treatment of Classical and Quantum Parts of the Medium

Chemical species conversion in condensed systems or at interfaces: quantum and classical regime of anharmonic Franck-Condon transitions

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