The performance of B-LYP, B-P86, B3-LYP, B3-P86, and B3-PW91 density functionals to describe multiple hydrogen bond systems was studied. For this purpose we have chosen the dimers of hydrogen peroxide and the hydrogen peroxide᎐water complexes. The geometries and vibrational frequencies Ž . obtained
Matrix Isolation and Ab Initio Study of the Hydrogen-Bonded H2O2–CO Complex
✍ Scribed by Jan Lundell; Santtu Jolkkonen; Leonid Khriachtchev; Mika Pettersson; Markku Räsänen
- Publisher
- John Wiley and Sons
- Year
- 2001
- Tongue
- English
- Weight
- 129 KB
- Volume
- 7
- Category
- Article
- ISSN
- 0947-6539
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