AMO in linear chains of hydrogen atoms revisited

J. ‐M André*, Jean-Luc Bredas, J. Delhalle, Y. Kalenov, L. Piela, J. L. Calais

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

21 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 languageEnglish (US)
Pages (from-to)419-429
Number of pages11
JournalInternational Journal of Quantum Chemistry
Volume18
Issue number14 S
DOIs
StatePublished - Jan 1 1980

ASJC Scopus subject areas

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

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