DOI: 10.1002/pssb.19690360131. Localized Orbitals in Polyatomic Systems

Localized Orbitals in Polyatomic Systems

10.1002/pssb.19690360131

Crossref journal-article

Wiley

physica status solidi (b) (311)

Abstract

AbstractAdams und Gilbert have derived a rigorous extension to the Hartree‐Fock equation which allows one to obtain localized orbitals in some polyatomic systems. This extension is valid for all closed shell systems and all systems which may be represented by a single Slater determinant and is approximately valid for any system which one may approximate by a single Slater determinant. In this paper these results are put in a more convenient form and are analysed in powers of the interatomic overlap, where only first order terms in overlap are retained. A perturbative form of the equation is also developed. Wave functions are obtained for the LiH crystal.

Bibliography

Kunz, A. B. (1969). Localized Orbitals in Polyatomic Systems. Physica Status Solidi (b), 36(1), 301â309. Portico.

Authors 1

A. B. Kunz (first)

References 11 Referenced 135

{'key': 'e_1_2_1_2_2', 'first-page': '301', 'volume-title': 'Modern Theory of Solids', 'author': 'Seitz F.', 'year': '1940'} / Modern Theory of Solids by Seitz F. (1940)
10.1063/1.1731622
10.1063/1.1733420
{'key': 'e_1_2_1_3_4', 'volume-title': 'Molecular Orbitals in Chemistry, Physics, and Biology', 'author': 'Gilbert T. L.', 'year': '1964'} / Molecular Orbitals in Chemistry, Physics, and Biology by Gilbert T. L. (1964)
10.1103/PhysRevLett.21.13
10.1002/pssb.19680290112
10.1103/PhysRev.175.1147
{'key': 'e_1_2_1_6_2', 'volume-title': 'Sigma Molecular Orbital Theory', 'author': 'Gilbert T. L.', 'year': '1969'} / Sigma Molecular Orbital Theory by Gilbert T. L. (1969)
10.1002/andp.19273892002
10.1063/1.1696846
P. W.Anderson to be published (1969).

Dates

Type	When
Created	18 years, 1 month ago (July 9, 2007, 7:46 p.m.)
Deposited	1 year, 10 months ago (Oct. 19, 2023, 8:02 a.m.)
Indexed	1 year, 6 months ago (Feb. 10, 2024, 4:43 p.m.)
Issued	56 years, 7 months ago (Jan. 1, 1969)
Published	56 years, 7 months ago (Jan. 1, 1969)
Published Online	19 years, 4 months ago (March 30, 2006)
Published Print	56 years, 7 months ago (Jan. 1, 1969)

Funders 0

None

BibTeX

@article{Kunz_1969, title={Localized Orbitals in Polyatomic Systems}, volume={36}, ISSN={1521-3951}, url={http://dx.doi.org/10.1002/pssb.19690360131}, DOI={10.1002/pssb.19690360131}, number={1}, journal={physica status solidi (b)}, publisher={Wiley}, author={Kunz, A. B.}, year={1969}, month=jan, pages={301–309} }

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