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On the applicability of the selected valence electron split-shell method to ionic molecules

✍ Scribed by A. B. Sannigrahi; S. Noor Mohammad

Publisher
John Wiley and Sons
Year
1976
Tongue
English
Weight
30 KB
Volume
10
Category
Article
ISSN
0020-7608

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πŸ“œ SIMILAR VOLUMES

Selected valence electron split-shell mo
Selected valence electron split-shell molecular orbital calculations on the diatomic interhalogen molecules
✍ A. B. Sannigrahi; S. Noor Mohammad πŸ“‚ Article πŸ“… 1973 πŸ› John Wiley and Sons 🌐 English βš– 454 KB

## Abstract Selected valence electron split‐shell molecular orbital calculations have been performed on the diatomic interhalogen molecules in order to obtain their binding energies, equilibrium internuclear distances, vibrational force constants, dipole moments and nuclear quadrupole coupling cons

Application of the PPP method to the cal
Application of the PPP method to the calculation of ionization potentials and electron affinities of conjugated organic molecules
✍ R. G. Selsby; Philip Pennance; K. I. Barnhard πŸ“‚ Article πŸ“… 1990 πŸ› John Wiley and Sons 🌐 English βš– 384 KB

## Abstract By making the atomic effective charge self‐consistent with the molecular charge density, it is shown that the PPP method can accurately predict the ionization potential and electron affinity computed as an energy difference of separately minimized ground and ionized states. The calculat