DOI: 10.1063/1.441228. Intermolecular potentials for ammonia based on SCF

Intermolecular potentials for ammonia based on SCF–MO calculations

10.1063/1.441228

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The results of SCF molecular orbital calculations on the ammonia dimer have been used in part to parameterize a set of atom–atom potentials. When combined with a charge distribution which reproduces the experimental dipole and quadrupole moments of the monomer, and with independent estimates of the dispersion energy, the resulting intermolecular potential yields a fair description of certain properties of the condensed phases of ammonia. Liquid ammonia is predicted to have a weakly associated character.

Bibliography

Hinchliffe, A., Bounds, D. G., Klein, M. L., McDonald, I. R., & Righini, R. (1981). Intermolecular potentials for ammonia based on SCFâMO calculations. The Journal of Chemical Physics, 74(2), 1211â1216.

Authors 5

A. Hinchliffe (first)
D. G. Bounds (additional)
M. L. Klein (additional)
I. R. McDonald (additional)
R. Righini (additional)

References 21 Referenced 67

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{'key': '2024020920085357400_r19'}
{'key': '2024020920085357400_r20'}
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Dates

Type	When
Created	22 years, 5 months ago (Feb. 28, 2003, 10:46 a.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 5:15 p.m.)
Indexed	1 year ago (Aug. 2, 2024, 5:49 a.m.)
Issued	44 years, 7 months ago (Jan. 15, 1981)
Published	44 years, 7 months ago (Jan. 15, 1981)
Published Print	44 years, 7 months ago (Jan. 15, 1981)

Funders 0

None

BibTeX

@article{Hinchliffe_1981, title={Intermolecular potentials for ammonia based on SCF–MO calculations}, volume={74}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.441228}, DOI={10.1063/1.441228}, number={2}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Hinchliffe, A. and Bounds, D. G. and Klein, M. L. and McDonald, I. R. and Righini, R.}, year={1981}, month=jan, pages={1211–1216} }

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