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Ab initio valence-bond calculations. 5. Benzene

โœ Scribed by Tantardini, G. F.; Raimondi, M.; Simonetta, M.

Book ID
126803406
Publisher
American Chemical Society
Year
1977
Tongue
English
Weight
659 KB
Volume
99
Category
Article
ISSN
0002-7863

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๐Ÿ“œ SIMILAR VOLUMES

Ab initio valence bond calculations. I.
Ab initio valence bond calculations. I. Methylene
โœ Gian Franco Tantardini; Mario Raimondi; Massimo Simonetta ๐Ÿ“‚ Article ๐Ÿ“… 1973 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 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.

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## Abstract __Ab initio__ valence bond calculations for the ground and excited states of HF and HF^+^ are presented. Total energies, equilibrium geometries, dissociation energies, dipole moments, and spectroscopic constants for HF and HF^+^ have been calculated. The photoelectron spectrum of HF has

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โœ Gian Franco Tantardini; Massimo Simonetta ๐Ÿ“‚ Article ๐Ÿ“… 1981 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 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 ฯ€ and __n__ electron removals, respectively. The final wave functions