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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 13, Number 4
BKCSDE 13(4)
April 20, 1992 

Analysis of Intramolecular Electron Transfer in A Mixed-Valence Cu(Ⅰ)-Cu(Ⅱ) Complex Using the PKS Model
Hyunsoo So
The transition probabilities for the thermal intramolecular electron transfer and the optical intervalence transfer band for a symmetric mixed-valence Cu(Ⅰ)-Cu(Ⅱ) compound were used to extract the PKS parameters ε = -1.15, λ = 2.839, and ν- = 923 cm-1. These parameters determine the potential energy surfaces and vibronic energy levels. Three pairs of vibrational levels are below the top of the energy barrier in the lower potential surface. The contribution of each vibrational state to the intramolecular electron transfer was calculated. It is shown that the three pairs of vibrational states below the top of the barrier are responsible for most of the electron transfer at 261-306 K. So the intramolecular electron transfer in this system is a tunneling process. The transition probability exhibits the usual high-temperature Arrhenius behavior, but at lower temperature falls off to a temperature-independent value as tunneling from the lowest levels becomes the limiting process.
385 - 388
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