DOI: 10.1063/1.1734132. Numerical Calculations by the Hellmann

Numerical Calculations by the Hellmann—Feynman Procedure

10.1063/1.1734132

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Simple calculations of atomic forces and of force constants in homonuclear diatomics confirm the unreliability of the Hellmann—Feynman procedure for calculating molecular forces unless very accurate one-electron densities are used. Electronic forces are extremely sensitive to polarization and to small density changes near atomic centers, so that in general they cannot be used alone to determine accurately a totally a priori one-electron density. They may, however, be useful in testing the features of the density obtained from a variational wavefunction.

Bibliography

Salem, L., & Alexander, M. (1963). Numerical Calculations by the HellmannâFeynman Procedure. The Journal of Chemical Physics, 39(11), 2994â2996.

Authors 2

L. Salem (first)
M. Alexander (additional)

References 14 Referenced 18

{'key': '2024020822095219000_r1', 'first-page': '170', 'volume': 'A226', 'year': '1954', 'journal-title': 'Proc. Roy. Soc. (London)'} / Proc. Roy. Soc. (London) (1954)
{'key': '2024020822095219000_r2'}
{'key': '2024020822095219000_r3', 'first-page': '224', 'volume': 'A235', 'year': '1956', 'journal-title': 'Proc. Roy. Soc. (London)'} / Proc. Roy. Soc. (London) (1956)
10.1139/v63-084 / Can. J. Chem. (1963)
10.1063/1.1733604 / J. Chem. Phys. (1963)
{'key': '2024020822095219000_r6', 'first-page': '255', 'volume': '41', 'year': '1963', 'journal-title': 'Can. J. Chem.'} / Can. J. Chem. (1963)
10.1039/tf9575300403 / Trans. Faraday Soc. (1957)
10.1063/1.1732475 / J. Chem. Phys. (1962)
10.1039/tf9373301479 / Trans. Faraday Soc. (1937)
10.1103/PhysRev.124.1283 / Phys. Rev. (1961)
10.1103/PhysRev.127.1618 / Phys. Rev. (1962)
{'key': '2024020822095219000_r12', 'first-page': '443', 'volume': 'A269', 'year': '1962', 'journal-title': 'Proc. Roy. Soc. (London)'} / Proc. Roy. Soc. (London) (1962)
10.1139/v61-159 / Can. J. Chem. (1961)
10.1063/1.1733493 / J. Chem. Phys. (1963)

Dates

Type	When
Created	20 years, 7 months ago (Jan. 5, 2005, 10:57 p.m.)
Deposited	1 year, 6 months ago (Feb. 8, 2024, 5:10 p.m.)
Indexed	1 year, 6 months ago (Feb. 9, 2024, 8:57 a.m.)
Issued	61 years, 8 months ago (Dec. 1, 1963)
Published	61 years, 8 months ago (Dec. 1, 1963)
Published Print	61 years, 8 months ago (Dec. 1, 1963)

Funders 0

None

BibTeX

@article{Salem_1963, title={Numerical Calculations by the Hellmann—Feynman Procedure}, volume={39}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1734132}, DOI={10.1063/1.1734132}, number={11}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Salem, L. and Alexander, M.}, year={1963}, month=dec, pages={2994–2996} }

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