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Ab initio valence bond calculation of benzene

✍ Scribed by Norbeck, J. M.; Gallup, G. A.

Book ID
126925111
Publisher
American Chemical Society
Year
1973
Tongue
English
Weight
272 KB
Volume
95
Category
Article
ISSN
0002-7863

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πŸ“œ SIMILAR VOLUMES

Ab initio valence bond calculations. I.
Ab initio valence bond calculations. I. Methylene
✍ Gian Franco Tantardini; Mario Raimondi; Massimo Simonetta πŸ“‚ Article πŸ“… 1973 πŸ› John Wiley and Sons 🌐 English βš– 518 KB

## Abstract An __ab initio__ valence bond (VB) method for calculating energies and wave functions for simple electronic systems is described and the results of its application to methylene are given together with extensive comparisons with previous theoretical results.

Ab initio valence bond calculations. X.
Ab initio valence bond calculations. X. Vertical valence ionization potentials of allene and butatriene
✍ Gian Franco Tantardini; Massimo Simonetta πŸ“‚ Article πŸ“… 1979 πŸ› John Wiley and Sons 🌐 English βš– 364 KB

## Abstract The ground and vertical valence ionized states of allene and butatriene have been studied in the __ab initio__ valence bond framework using the 6–31G basis set after contraction and introducing the core–valence shell separation. The final wave functions have been analyzed in terms of VB

Ab initio valence bond calculations. XI.
Ab initio valence bond calculations. XI. Pyridine: Ground and ionized states
✍ Gian Franco Tantardini; Massimo Simonetta πŸ“‚ Article πŸ“… 1981 πŸ› John Wiley and Sons 🌐 English βš– 519 KB

## Abstract The __ab initio__ valence bond method has been used to study the ground and the lowest vertical valence ionized states of pyridine. On the basis of our calculations the first two ionization potentials are assigned to Ο€ and __n__ electron removals, respectively. The final wave functions