The molecular and electronic structures of the halogen pseudohalides, a comparison of ab initio and DFT calculated structural and vibrational results with spectroscopic data
β Scribed by Michael H. Palmer; Alistair D. Nelson
- Publisher
- Elsevier Science
- Year
- 2006
- Tongue
- English
- Weight
- 302 KB
- Volume
- 782
- Category
- Article
- ISSN
- 0022-2860
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π SIMILAR VOLUMES
## Abstract An __ab initio__ SCF calculation of 42 points of the energy hypersurface of the fluoronium ion is presented using a contracted F(5__s__/3p), H(2s) gaussian basis set. In its equilibrium structure a bond length of 1.812 a.u. and a HFH bond angle of 127.2Β° are predicted. The calculated vi
Molecular orbital calculations are presented for the parent sulfine and some mono-and dihalogensubstituted sulfines, using ab initio and INDO methods. A partial geometry optimization was performed for nine different sulfines. Charge distributions, potential surfaces and dipole moments were calculate