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Ab initio valence bond calculations. XI. Pyridine: Ground and ionized states

✍ Scribed by Gian Franco Tantardini; Massimo Simonetta

Publisher
John Wiley and Sons
Year
1981
Tongue
English
Weight
519 KB
Volume
20
Category
Article
ISSN
0020-7608

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✦ Synopsis

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 have been interpreted in terms of valence bond structures by means of an appropriate population analysis.

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. VII
Ab initio valence bond calculations. VII. HF, HF+, and H2F+
✍ G. F. Tantardini; M. Simonetta πŸ“‚ Article πŸ“… 1977 πŸ› John Wiley and Sons 🌐 English βš– 523 KB

## 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