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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 26, Number 12
BKCSDE 26(12)
December 20, 2005 

 
Title
Quantum Mechanical Studies for Proton Transfer in HOCl + HCl and H2O + ClONO2 on Water Clusters
Author
Yongho Kim*, Chea-Yong Park, Kyung Hyun Kim
Keywords
Multiple proton transfer, Water cluster, HOCl and ClONO2, Asynchronous transition state
Abstract
We have performed high-level quantum mechanical calculation for multiple proton transfer in HOCl + HCl and H2O + ClONO2 on water clusters, which can be used as a model of the reactions on ice surface in stratospheric clouds. Multiple proton transfer on ice surface plays crucial role in these reactions. The structures of the clusters with 0-3 water molecules and the transition state structures for the multiple proton transfer have been calculated. The energies and barrier heights of the proton transfer were calculated at various levels of theory including multi-coefficient correlated quantum mechanical methods (MCCM) that have recently been developed. The transition state structures and the predicted reaction mechanism depend very much on the level of theory. In particular, the HF level can not correctly predict the TS structure and barrier heights, so the electron correlation should be considered appropriately.
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