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Application of the PPP method to systems of cumulated type: RNCO and RNCS molecules

✍ Scribed by D. A. Bochvar; A. A. Bagatur'yants; V. B. Zabrodin

Book ID
112363613
Publisher
Springer
Year
1972
Tongue
English
Weight
346 KB
Volume
5
Category
Article
ISSN
0040-5760

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πŸ“œ SIMILAR VOLUMES

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