Simple spin-free calculations for small molecules

B. L. Burrows*, M. Cohen

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

Abstract

A simple treatment of spin-free quantum theory is applied to three-electron systems, constructing the matrix representations and the corresponding projection operators. The theory is used to treat two example molecules HeH using a model where a helium atom interacts first with a proton and then an electron; and linear H3 where a basis of three 1s functions is used to calculate a set of allowed states. For both systems the energies compare well to earlier, more extensive, calculations.

Original languageEnglish
Article number245005
JournalJournal of Physics B: Atomic, Molecular and Optical Physics
Volume50
Issue number24
DOIs
StatePublished - 22 Nov 2017

Bibliographical note

Publisher Copyright:
© 2017 IOP Publishing Ltd.

Keywords

  • spin-free
  • symmetry properties
  • three-electron systems

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