Diatomics in molecules: A simplified approach

J. A. Olson, Barbara Jane Garrison

Research output: Contribution to journalArticlepeer-review

17 Scopus citations

Abstract

A simplified procedure for obtaining matrix elements in the diatomics in molecules scheme is presented. An essential advantage in this approach is that it avoids partitioning the antisymmetrizer. This allows the components of the valence bond wave functions, i.e., determinants, to be used as fundamental quantities and leads to a transparent method of obtaining matrix elements of the atomic and diatomic Hamiltonians. Two examples, one with five electrons and five nuclei and one with six electrons and five nuclei, are formally treated.

Original languageEnglish (US)
Pages (from-to)1355-1359
Number of pages5
JournalThe Journal of Chemical Physics
Volume81
Issue number3
DOIs
StatePublished - Jan 1 1984

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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