Hydrogen transitions between (HF)n Cnh structures (n=2−5) via Dnh transition states as models for hydrogen tunneling in hydrogen fluoride clusters
✍ Scribed by Klaus R. Liedl; Romano T. Kroemer; Bernd M. Rode
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 497 KB
- Volume
- 246
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
In order to obtain a realistic model of hydrogen tunneling in hydrogen fluoride clusters, a concerted transfer of hydrogens comparable to the well-known Grotthus mechanism discussed for the hydrogen transfer in water was investigated. Hydrogen tunneling barriers between two Cnh clusters (mirror images) were calculated at the MP2 level of theory with a 6-311 ++G (3df, 3pd) basis set. The corresponding A' (respectively Ag) tunneling frequencies of the C,h structures and the p t force constants in the direction corresponding to A~ and A 2 (respectively A~g and A2g, Ag and B~g) in the related D,h barrier structures were investigated to estimate the shape of the tunneling path.