A new N-body potential and basis set for adiabatic and non-adiabatic variational energy calculations

Donald B. Kinghorn, Ludwik Adamowicz

Research output: Contribution to journalArticle

11 Scopus citations

Abstract

A new functional form for multi-body expansions of potential energy surfaces and basis functions for correlated adiabatic and fully non-adiabatic variational energy calculations is presented. N-body explicitly correlated Gaussians with pre-multiplying factors consisting of products of powers of internal distance coordinates are utilized in a dual role to analytically represent isotropic potentials and energy eigen-functions in the same internal coordinate system. Practical aspects of this new methodology are presented. The ideas and methods are prototyped and illustrated with two simple diatomic examples; the Morse potential and an accurate H2 potential for which essentially exact results are obtained for vibrational energy levels.

Original languageEnglish (US)
Pages (from-to)8760-8768
Number of pages9
JournalJournal of Chemical Physics
Volume106
Issue number21
DOIs
StatePublished - Jun 1 1997

ASJC Scopus subject areas

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

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