Quantum chemical study of Li-, Na- and K-faujasites
β Scribed by S. Beran
- Publisher
- Elsevier Science
- Year
- 1982
- Tongue
- English
- Weight
- 486 KB
- Volume
- 43
- Category
- Article
- ISSN
- 0022-3697
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π SIMILAR VOLUMES
Molecular dynamics simulations of clusters of Li q and Be 2q cations with up to 12 water molecules were performed calculating the particle trajectories using HartreeαFock-derived forces. It was found that independent of the starting configuration tetrahedral clusters are obtained in less than 1 ps.
The enthalpies of formation of lithium, sodium, potassium and thallium cyclopentadienyls were determined by reaction-solution calorimetry as β f HΒ°[LiCp] = -76.5 Β± 2.9 kJ/mol, β f HΒ°[NaCp] = -39.7 Β± 2.5 kJ/mol, β f HΒ°[KCp] = -83.2 Β±
## Abstract In the present work, a theoretical study of the cryptand 4, 7, 13, 16, 21, 24βhexaoxaβ1, 10β diazabicyclo [8,8,8] hexacosan (the named [222]) and the cryptand 5, 6βbenzoβ4, 7, 13, 16, 21, 24βhexaoxaβ1, 10βdiazabicyclo [8, 8, 8] hexacosan (the nemed [222B]) had been done using density fu