Hindered internal rotations in Van der Waals molecules and molecular crystals
β Scribed by W. J. Briels; J. Tennyson; M. Claessens; Th. Van Der Lee; A. Van Der Avoird
- Publisher
- John Wiley and Sons
- Year
- 1983
- Tongue
- English
- Weight
- 577 KB
- Volume
- 23
- Category
- Article
- ISSN
- 0020-7608
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π SIMILAR VOLUMES
Benzene has been studied with the MM3 force field, first as a monomer, then as a van der Waals dimer, then in the crystal. The non-bonded aromatic portion of the MM3 force field has been derived to fit reasonably well the known properties for the above. The force field includes dipoles of 0.6 and 0.
Molecular sieves possess pores of atomic dimensions and thus curved internal surfaces on which adsorption and/or catalysis can occur. A simple van der Waals model describing the molecule-surface interaction in such pores is presented from which surface curvature effects on'sorption energetics are de