INDO-MO calculations of hyperfine splitting constants for pyridine anions
โ Scribed by D. M. Hirst
- Publisher
- Springer
- Year
- 1971
- Tongue
- English
- Weight
- 324 KB
- Volume
- 20
- Category
- Article
- ISSN
- 1432-2234
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
Isotropic and anisotropic hypertlne splitting constants have been calculated for the \*2 states of BeH, MgH, CN, and CP. All wavefunctions were calculated numerically using our partial-wave procedure. Spin polarization has been introduced with selected single excitations from the restricted Hartree-
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