Quantum chemical study of Li-, Na- and K-faujasites
✍ Scribed by S. Beran; J. Heyrovský
- Publisher
- Elsevier Science
- Year
- 1982
- Tongue
- English
- Weight
- 108 KB
- Volume
- 41
- Category
- Article
- ISSN
- 0038-1098
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📜 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 Hartree᎐Fock-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 ∆ f H°[LiCp] = -76.5 ± 2.9 kJ/mol, ∆ f H°[NaCp] = -39.7 ± 2.5 kJ/mol, ∆ f H°[KCp] = -83.2 ±
## Abstract In the present work, a theoretical study of the cryptand 4, 7, 13, 16, 21, 24‐hexaoxa‐1, 10‐ diazabicyclo [8,8,8] hexacosan (the named [222]) and the cryptand 5, 6‐benzo‐4, 7, 13, 16, 21, 24‐hexaoxa‐1, 10‐diazabicyclo [8, 8, 8] hexacosan (the nemed [222B]) had been done using density fu