DOI: 10.1063/1.1727341. Perturbation Theory of Constraints: Application to a Lithium Hydride Calculation

Perturbation Theory of Constraints: Application to a Lithium Hydride Calculation

10.1063/1.1727341

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The perturbation theory of the constrained variational method is applied to a calculation on the lithium hydride molecule by Browne and Matsen. The changes in various properties on constraining the expectation values of force and virial operators to vanish are calculated. It is shown that the perturbation series converge very rapidly, so that only the leading terms are required. However, in this particular case the imposition of the constraints has a negligible effect on the calculated properties.

Bibliography

Chong, D. P., & Brown, W. B. (1966). Perturbation Theory of Constraints: Application to a Lithium Hydride Calculation. The Journal of Chemical Physics, 45(1), 392â395.

Authors 2

D. P. Chong (first)
W. Byers Brown (additional)

References 13 Referenced 35

10.1063/1.1733493 / J. Chem. Phys. (1963)
10.1063/1.1696255 / J. Chem. Phys. (1965)
{'key': '2024020900574964100_r3', 'first-page': '231', 'volume': '9', 'year': '1964', 'journal-title': 'Bull. Am. Phys. Soc.'} / Bull. Am. Phys. Soc. (1964)
10.1063/1.1726727 / J. Chem. Phys. (1966)
{'key': '2024020900574964100_r5'}
10.1063/1.1726947 / J. Chem. Phys. (1966)
10.1103/PhysRev.135.A1227 / Phys. Rev. (1964)
10.1016/S0065-3276(08)60381-0 / Advan. Quantum Chem. (1964)
{'key': '2024020900574964100_r9'}
{'key': '2024020900574964100_r10'}
{'key': '2024020900574964100_r11'}
10.1063/1.1733438 / J. Chem. Phys. (1962)
{'key': '2024020900574964100_r13'}

Dates

Type	When
Created	20 years, 7 months ago (Jan. 9, 2005, 4:42 a.m.)
Deposited	1 year, 6 months ago (Feb. 8, 2024, 7:57 p.m.)
Indexed	1 year, 2 months ago (June 20, 2024, 7:11 a.m.)
Issued	59 years, 2 months ago (July 1, 1966)
Published	59 years, 2 months ago (July 1, 1966)
Published Print	59 years, 2 months ago (July 1, 1966)

Funders 0

None

BibTeX

@article{Chong_1966, title={Perturbation Theory of Constraints: Application to a Lithium Hydride Calculation}, volume={45}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1727341}, DOI={10.1063/1.1727341}, number={1}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Chong, D. P. and Brown, W. Byers}, year={1966}, month=jul, pages={392–395} }

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