Monte carlo calculation of interaction energies for van der waals complexes

Gregory J. Tawa, Paula Whitlock, Kevin Schmidt, Jules W. Moskowitz

Research output: Contribution to journalArticle

3 Scopus citations

Abstract

The electronic structure Schrödinger equation is solved approximately to obtain the interaction energies for the van der Waals complexes of spin-polarized H2 and H3 and the closed shell systems of He2 and He3. Both two- and three-body components of the interaction energies are reported. The interaction energies are obtained through variational and Green’s function Monte Carlo calculations using optimized wavefunctions that properly correlate the electrons.

Original languageEnglish (US)
Pages (from-to)477-489
Number of pages13
JournalMolecular Physics
Volume77
Issue number3
DOIs
StatePublished - Oct 20 1992

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ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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