DOI: 10.1063/1.1840627. Study of the Electronic Structure of Molecules. IV. All-Electron SCF Wavefunction for the Ground State of Pyridine

Study of the Electronic Structure of Molecules. IV. All-Electron SCF Wavefunction for the Ground State of Pyridine

10.1063/1.1840627

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

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.

Bibliography

Clementi, E. (1967). Study of the Electronic Structure of Molecules. IV. All-Electron SCF Wavefunction for the Ground State of Pyridine. The Journal of Chemical Physics, 46(12), 4731â4736.

Authors 1

Enrico Clementi (first)

References 4 Referenced 132

10.1063/1.1840626 / J. Chem. Phys. (1967)
10.1016/0021-9991(66)90004-0 / J. Comput. Phys. (1966)
10.1063/1.1840457 / J. Chem. Phys. (1967)
10.1063/1.1725601 / J. Chem. Phys. (1964)

Dates

Type	When
Created	20 years, 7 months ago (Jan. 5, 2005, 11:35 p.m.)
Deposited	1 year, 6 months ago (Feb. 8, 2024, 9:29 p.m.)
Indexed	1 year, 6 months ago (Feb. 9, 2024, 9:20 a.m.)
Issued	58 years, 2 months ago (June 15, 1967)
Published	58 years, 2 months ago (June 15, 1967)
Published Print	58 years, 2 months ago (June 15, 1967)

Funders 0

None

BibTeX

@article{Clementi_1967, title={Study of the Electronic Structure of Molecules. IV. All-Electron SCF Wavefunction for the Ground State of Pyridine}, volume={46}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1840627}, DOI={10.1063/1.1840627}, number={12}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Clementi, Enrico}, year={1967}, month=jun, pages={4731–4736} }

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