AMO in linear chains of hydrogen atoms revisited

J. ‐M André; J. ‐L Brédas; J. Delhalle; Y. Kalenov; L. Piela; J. L. Calais

doi:10.1002/qua.560180843

AMO in linear chains of hydrogen atoms revisited

J. ‐M André^*, J. ‐L Brédas, J. Delhalle, Y. Kalenov, L. Piela, J. L. Calais

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

22 Scopus citations

Abstract

Detailed numerical studies of the three related methods—restricted Hartree‐Fock (RHF), alternant molecular orbital (AMO) with one and several coupling parameters, and unrestricted Hartree‐Fock (UHF)—have been made for a linear chain of hydrogen atoms with uniform distances. The long‐range electrostatic interactions have been properly included.

Original language	English (US)
Pages (from-to)	419-429
Number of pages	11
Journal	International Journal of Quantum Chemistry
Volume	18
Issue number	14 S
DOIs	https://doi.org/10.1002/qua.560180843
State	Published - 1980
Externally published	Yes

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
Condensed Matter Physics
Physical and Theoretical Chemistry

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title = "AMO in linear chains of hydrogen atoms revisited",

abstract = "Detailed numerical studies of the three related methods—restricted Hartree‐Fock (RHF), alternant molecular orbital (AMO) with one and several coupling parameters, and unrestricted Hartree‐Fock (UHF)—have been made for a linear chain of hydrogen atoms with uniform distances. The long‐range electrostatic interactions have been properly included.",

author = "Andr{\'e}, {J. ‐M} and Br{\'e}das, {J. ‐L} and J. Delhalle and Y. Kalenov and L. Piela and Calais, {J. L.}",

year = "1980",

doi = "10.1002/qua.560180843",

language = "English (US)",

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journal = "International Journal of Quantum Chemistry",

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publisher = "John Wiley and Sons Inc.",

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T1 - AMO in linear chains of hydrogen atoms revisited

AU - André, J. ‐M

AU - Brédas, J. ‐L

AU - Delhalle, J.

AU - Kalenov, Y.

AU - Piela, L.

AU - Calais, J. L.

PY - 1980

Y1 - 1980

N2 - Detailed numerical studies of the three related methods—restricted Hartree‐Fock (RHF), alternant molecular orbital (AMO) with one and several coupling parameters, and unrestricted Hartree‐Fock (UHF)—have been made for a linear chain of hydrogen atoms with uniform distances. The long‐range electrostatic interactions have been properly included.

AB - Detailed numerical studies of the three related methods—restricted Hartree‐Fock (RHF), alternant molecular orbital (AMO) with one and several coupling parameters, and unrestricted Hartree‐Fock (UHF)—have been made for a linear chain of hydrogen atoms with uniform distances. The long‐range electrostatic interactions have been properly included.

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DO - 10.1002/qua.560180843

M3 - Article

AN - SCOPUS:84987058335

SN - 0020-7608

VL - 18

SP - 419

EP - 429

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

IS - 14 S

ER -

AMO in linear chains of hydrogen atoms revisited

Abstract

ASJC Scopus subject areas

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