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Possibilities of the calculation of UV spectra of molecules with conjugated bonds by the CNDO/S and PPP methods

✍ Scribed by V. L. Gineitite


Book ID
112487610
Publisher
Springer
Year
1983
Tongue
English
Weight
388 KB
Volume
19
Category
Article
ISSN
0040-5760

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Application of the PPP method to the cal
✍ 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