Application of the INDO-MO method to the calculation of hyperfine splitting constants for styrene radical anions
β Scribed by D. M. Hirst
- Publisher
- Springer
- Year
- 1972
- Tongue
- English
- Weight
- 194 KB
- Volume
- 23
- Category
- Article
- ISSN
- 1432-2234
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π SIMILAR VOLUMES
Employing a CI wavefunction with a DZ + (2d) basis set, the isotropic hyperflne splitting constants for the F and Cl nuclei in the gas-phase radical anions FCl-and Cl, were evaluated. The ionization potentials are calculated as 2.1 O-2.27 eV for FCl-and 2.22-2.28 eV for Cl;, the latter comparing wel
A new method for the quantum mechanical ~lci~ktion of vibrational force constants is pressted. This method is applied to the calculation of the viirational force constant of Hz, using a mmpktely optimized wavefunction constructed from a sing% gaussian orbitaL The mhe of the face constant obtained us