Intermolecular electrical interactions and the structures and rigidity of cyclic, weakly bonded complexes
β Scribed by Clifford E. Dykstra
- Publisher
- Elsevier Science
- Year
- 1987
- Tongue
- English
- Weight
- 372 KB
- Volume
- 141
- Category
- Article
- ISSN
- 0009-2614
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β¦ Synopsis
Intermolecular torsional potentials have been generated for a number of three-and four-membered cyclic complexes of hydrogen or weakly bonded molecules using a detailed electrical analysis that includes full mutual polarization. The librational rigidity of the complexes correlates well with the strength of the electrical interaction. Trends in the torsional force constants can be understood largely in terms of how dipole and quadrupole interactions are juxtaposed as relative orientations change.
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The first-order intermolecular perturbation theory developed in the frame of a diatomics-in-molecule approach is used to calculate the potential energy surfaces for the Ar...CI 2 complex in the states which correlate with the X0gQS" +) and B0 + (31I) states of the CI 2 fragment. Accurate vibrational