The geometry corresponding to the minimum potential energy of an O-, H,O cluster is calculated at the second order Moller-Plesset approximation level as a function of the O-O-distanze (path 1) and H-O-distance (path 2). Along path 1 the oxygen atoms are inequivalent for O-O distances larger than 2 A
โฆ LIBER โฆ
Ab initio computations of one and two hydrogen or deuterium atoms in the palladium tetrahedral site
โ Scribed by Francis F. Muguet; Palmyre M. -P. Bassez-Muguet
- Publisher
- Springer
- Year
- 1990
- Tongue
- English
- Weight
- 613 KB
- Volume
- 9
- Category
- Article
- ISSN
- 0164-0313
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The intramolecular hydrogen bonding in 3-amino 2-iminomethyl acryl aldehyde (AIA) has been studied by ab initio and DFT calculations. All possible conformers of the two tautomeric structures of the respective compound were fully optimized at HF, MP2 and B3LYP levels with 6-311++G โโ basis set. From