Stability Conditions for the Solutions of the Hartree—Fock Equations for Atomic and Molecular Systems. Application to the Pi‐Electron Model of Cyclic Polyenes
Тип публикации: Journal Article
Дата публикации: 1967-11-15
SCImago Q1
WOS Q2
БС2
SJR: 0.877
CiteScore: 5.3
Impact factor: 3.7
ISSN: 00219606, 10897690
Physical and Theoretical Chemistry
General Physics and Astronomy
Краткое описание
The stability conditions which ensure that the Hartree—Fock determinant minimizes the energy expectation value are rederived using the language familiar in quantum chemistry. These stability conditions are then specified for the case of closed-shell electronic systems which allow additional simplification of the conditions as well as a certain classification of the instabilities.
Examples of the instabilities of different types are presented and the case of the so-called singlet instabilities—most interesting from the physical point of view—is studied in detail for the pi-electron model of cyclic polyenes.
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Čížek J., PALDUS J. Stability Conditions for the Solutions of the Hartree—Fock Equations for Atomic and Molecular Systems. Application to the Pi‐Electron Model of Cyclic Polyenes // Journal of Chemical Physics. 1967. Vol. 47. No. 10. pp. 3976-3985.
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Čížek J., PALDUS J. Stability Conditions for the Solutions of the Hartree—Fock Equations for Atomic and Molecular Systems. Application to the Pi‐Electron Model of Cyclic Polyenes // Journal of Chemical Physics. 1967. Vol. 47. No. 10. pp. 3976-3985.
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TY - JOUR
DO - 10.1063/1.1701562
UR - https://doi.org/10.1063/1.1701562
TI - Stability Conditions for the Solutions of the Hartree—Fock Equations for Atomic and Molecular Systems. Application to the Pi‐Electron Model of Cyclic Polyenes
T2 - Journal of Chemical Physics
AU - Čížek, J.
AU - PALDUS, J.
PY - 1967
DA - 1967/11/15
PB - AIP Publishing
SP - 3976-3985
IS - 10
VL - 47
SN - 0021-9606
SN - 1089-7690
ER -
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@article{1967_Čížek,
author = {J. Čížek and J. PALDUS},
title = {Stability Conditions for the Solutions of the Hartree—Fock Equations for Atomic and Molecular Systems. Application to the Pi‐Electron Model of Cyclic Polyenes},
journal = {Journal of Chemical Physics},
year = {1967},
volume = {47},
publisher = {AIP Publishing},
month = {nov},
url = {https://doi.org/10.1063/1.1701562},
number = {10},
pages = {3976--3985},
doi = {10.1063/1.1701562}
}
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MLA
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Čížek, J., and J. PALDUS. “Stability Conditions for the Solutions of the Hartree—Fock Equations for Atomic and Molecular Systems. Application to the Pi‐Electron Model of Cyclic Polyenes.” Journal of Chemical Physics, vol. 47, no. 10, Nov. 1967, pp. 3976-3985. https://doi.org/10.1063/1.1701562.
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