DOI: 10.1063/1.1733604. Electron-Density Distributions in Hydride Molecules. The Ammonia Molecule

Electron-Density Distributions in Hydride Molecules. The Ammonia Molecule

10.1063/1.1733604

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

An electron-density distribution is determined for the ammonia molecule in its equilibrium configuration by requiring the distribution to exert forces on the nuclei equal and opposite to the nuclear forces of repulsion. The density distribution so obtained is compared with those determined by SCF calculations. All of the density functions are tested by comparing the calculated and observed values for the following molecular properties: (i) the forces on the nuclei, (ii) the dipole moment, (iii) the electric-field gradient at the nitrogen nucleus, (iv) the diamagnetic susceptibility, and (v) the diamagnetic contribution to the nuclear shielding constant.

Bibliography

Bader, R. F. W., & Jones, G. A. (1963). Electron-Density Distributions in Hydride Molecules. The Ammonia Molecule. The Journal of Chemical Physics, 38(12), 2791â2802.

Authors 2

R. F. W. Bader (first)
G. A. Jones (additional)

References 30 Referenced 43

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Dates

Type	When
Created	20 years, 7 months ago (Jan. 9, 2005, 1:59 a.m.)
Deposited	1 year, 6 months ago (Feb. 8, 2024, 4:40 p.m.)
Indexed	1 month, 3 weeks ago (July 2, 2025, 11:58 a.m.)
Issued	62 years, 2 months ago (June 15, 1963)
Published	62 years, 2 months ago (June 15, 1963)
Published Print	62 years, 2 months ago (June 15, 1963)

Funders 0

None

BibTeX

@article{Bader_1963, title={Electron-Density Distributions in Hydride Molecules. The Ammonia Molecule}, volume={38}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1733604}, DOI={10.1063/1.1733604}, number={12}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Bader, R. F. W. and Jones, G. A.}, year={1963}, month=jun, pages={2791–2802} }

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