AMO in linear chains of hydrogen atoms revisited

Jean-Marie André; Jean-Luc Bredas; Joseph Delhalle; [No Value] KALENOV; [No Value] PIELA; [No Value] CALAIS

doi:10.1002/qua.560180843

AMO in linear chains of hydrogen atoms revisited

Jean-Marie André, Jean-Luc Bredas, Joseph Delhalle, [No Value] KALENOV, [No Value] PIELA, [No Value] CALAIS

URPHYM

Research output: Contribution to journal › Article

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
Pages (from-to)	419-429
Number of pages	11
Journal	International Journal of Quantum Chemistry
Volume	18
Issue number	S14
DOIs	https://doi.org/10.1002/qua.560180843
Publication status	Published - 1980

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@article{363d9e72b2fb43a0a8a8bfea92f1b41b,

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 = "Jean-Marie Andr{\'e} and Jean-Luc Bredas and Joseph Delhalle and KALENOV, {[No Value]} and PIELA, {[No Value]} and CALAIS, {[No Value]}",

year = "1980",

doi = "10.1002/qua.560180843",

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journal = "International Journal of Quantum Chemistry",

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T1 - AMO in linear chains of hydrogen atoms revisited

AU - André, Jean-Marie

AU - Bredas, Jean-Luc

AU - Delhalle, Joseph

AU - KALENOV, [No Value]

AU - PIELA, [No Value]

AU - CALAIS, [No Value]

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.

U2 - 10.1002/qua.560180843

DO - 10.1002/qua.560180843

M3 - Article

SN - 0020-7608

VL - 18

SP - 419

EP - 429

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

IS - S14

ER -

AMO in linear chains of hydrogen atoms revisited

Abstract

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