DOI: 10.1063/1.1672735. Constrained Variation Method in Molecular Quantum Mechanics. III. The Use of Multiple Constraints and the Hellman

Constrained Variation Method in Molecular Quantum Mechanics. III. The Use of Multiple Constraints and the Hellman–Feynman Theorem

10.1063/1.1672735

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The result of (a) constraining the forces on the nuclei in the lithium hydride molecule to their theoretical values and (b) satisfying the virial theorem by a constrained variation technique are presented. A method for the imposition of multiple constraints was developed, and criteria for the reliability of wavefunctions with regards to the possibility of satisfying theoretical constraints are discussed.

Bibliography

Loeb, R. J., & Rasiel, Y. (1970). Constrained Variation Method in Molecular Quantum Mechanics. III. The Use of Multiple Constraints and the HellmanâFeynman Theorem. The Journal of Chemical Physics, 52(10), 4995â5000.

Authors 2

Robert J. Loeb (first)
Yecheskel Rasiel (additional)

References 11 Referenced 13

10.1063/1.1696255 / J. Chem. Phys. (1965)
10.1063/1.1726947 / J. Chem. Phys. (1966)
10.1063/1.1727341 / J. Chem. Phys. (1966)
10.1007/BF00525921 / Theoret. Chim. Acta (1968)
10.1007/BF00527552 / Theoret. Chim. Acta (1968)
{'key': '2024020906282724700_r5', 'first-page': '255', 'volume': '41', 'year': '1963', 'journal-title': 'Can. J. Chem.'} / Can. J. Chem. (1963)
10.1063/1.1670224 / J. Chem. Phys. (1968)
{'key': '2024020906282724700_r7'}
{'key': '2024020906282724700_r8', 'first-page': '232', 'volume': '9', 'year': '1964', 'journal-title': 'Bull. Am. Phys. Soc.'} / Bull. Am. Phys. Soc. (1964)
{'key': '2024020906282724700_r9'}
{'key': '2024020906282724700_r10'}

Dates

Type	When
Created	21 years, 6 months ago (Feb. 6, 2004, 2:23 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 1:54 a.m.)
Indexed	1 year, 6 months ago (Feb. 9, 2024, 1:02 p.m.)
Issued	55 years, 3 months ago (May 15, 1970)
Published	55 years, 3 months ago (May 15, 1970)
Published Print	55 years, 3 months ago (May 15, 1970)

Funders 0

None

BibTeX

@article{Loeb_1970, title={Constrained Variation Method in Molecular Quantum Mechanics. III. The Use of Multiple Constraints and the Hellman–Feynman Theorem}, volume={52}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1672735}, DOI={10.1063/1.1672735}, number={10}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Loeb, Robert J. and Rasiel, Yecheskel}, year={1970}, month=may, pages={4995–5000} }

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