Study of the Electronic Structure of Molecules. IV. All-Electron SCF Wavefunction for the Ground State of Pyridine
- 15 June 1967
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 46 (12) , 4731-4736
- https://doi.org/10.1063/1.1840627
Abstract
An all-electron SCF LCAO MO wavefunction is presented for the ground state of the pyridine molecule. The basis set is built with Gaussian functions and all many-center integrals are accurately computed in this work. The lowest π orbital is below the second-lowest σ orbital; the lone pair on nitrogen is partly delocalized on the neighboring carbon atoms, but retains 1.41 electrons in the sp hybrid on the nitrogen nucleus.Keywords
This publication has 4 references indexed in Scilit:
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- Study of the Electronic Structure of Molecules. I. Molecular Wavefunctions and Their AnalysisThe Journal of Chemical Physics, 1967
- Electronic structure of large molecular systemsJournal of Computational Physics, 1966
- Extended Hückel Theory. II. σ Orbitals in the AzinesThe Journal of Chemical Physics, 1964