Proper construction of ab initio global potential surfaces with accurate long-range interactions

Tak San Ho, Herschel Rabitz

Research output: Contribution to journalArticlepeer-review

46 Scopus citations

Abstract

A straightforward linear equation for the reproducing kernel Hilbert space (RKHS) problem is developed, which show that the dependence of dispersion/multipolar coefficients on the short range ab initio data points is completely eliminated and globally accurate potential energy surfaces (PES) are efficiently constructed. This new approach enables an accurate account of the a priori information and the long-range interaction, as demonstrated in the construction of the 1D He-He and 2D Ne-CO PES. A preliminary application of the method to rovibrational data was presented, dealing with the potential curves of the two lowest states of the sodium dimer.

Original languageEnglish (US)
Pages (from-to)3960-3968
Number of pages9
JournalJournal of Chemical Physics
Volume113
Issue number10
DOIs
StatePublished - Sep 8 2000

All Science Journal Classification (ASJC) codes

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

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