Cyanogen isocyanate and dicyanoether: ab initio studies of geometries and electronic structures
β Scribed by Heidi Rosenberg; John F. Olsen; James M. Howell
- Publisher
- Elsevier Science
- Year
- 1978
- Tongue
- English
- Weight
- 925 KB
- Volume
- 48
- 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
The bond Zen#hs and angles obtained by means of a 4-31G basis agee aith electron diffraction ddtd\_ The calculated Si-0-Si bending potenti& shoning a minimum for the linear xrangement. is discussed \\ith regard to avadsble experimental information. Calcutated dipole moments and ionization potenti&