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Quantum Mechanical Studies for Proton Transfer in HOCl + HCl and H2O + ClONO2 on Water Clusters
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  • Quantum Mechanical Studies for Proton Transfer in HOCl + HCl and H2O + ClONO2 on Water Clusters
  • Quantum Mechanical Studies for Proton Transfer in HOCl + HCl and H2O + ClONO2 on Water Clusters
저자명
Kim. Yong-Ho,Park. Chea-Yong,Kim. Kyung-Hyun
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2005년|26권 12호|pp.1953-1961 (9 pages)
발행정보
대한화학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

We have performed high-level quantum mechanical calculation for multiple proton transfer in HOCl + HCl and $H_2O$ + $ClONO_2$ 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.