For some lower-lying excited states of NH3 and H20, ab initio SCF calculations indicate the presence of potential maxima in the paths leading to dissociation into NH2 +H and OH +H. The occurrence of these maxima is probably connected with changes in the highest occupied molecular orbital during diss
Stationary states and dissociation of H3O radical in water clusters
β Scribed by S. K. Chulkov; N. F. Stepanov; Yu. V. Novakovskaya
- Book ID
- 110184510
- Publisher
- International Academic Publishing Co (Nauka/Interperiodica)
- Year
- 2009
- Tongue
- English
- Weight
- 417 KB
- Volume
- 83
- Category
- Article
- ISSN
- 0036-0244
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Cluster ion stabilities were measured by pulsed, high-pressure mass spectrometry. Enthalpies for the reactions H,O+.( n -1)HzO + HzO + M -H,O+.nH20 + M were measured as -33.0, -21.0, and -16.0 kcal/mol for n = I , 2, and 3, respectively, in good agreement w i t h values obtained by Kebarle and co-wo
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The PM3 quantum-mechanical method is able to model the magic water clusters (H20),, and (H20)&+. Results indicate that the H30+ ion is tightly bound within the (H20),, cluster by multiple hydrogen bonds, causing deformation to the symmetric (HzO),, pentagonal dodecahedron structure. The structures,