Construction of reproducing kernel Hilbert space potential energy surfaces for the 1 A″ and 1 A′ states of the reaction N(2D)+H2

Timothy Hollebeek, Tak San Ho, Herschel Albert Rabitz, Lawrence B. Harding

Research output: Contribution to journalArticle

13 Scopus citations

Abstract

Two reproducing Kernel Hilbert space (RKHS) potential energy surfaces were constructed to study the N(2D)+H2 reaction. A molecular coordinate system was used to interpolate the potential energy surfaces. The molecule in the linear H-N-H configuration was treated using a radial reproducing kernel which decays to zero at large distances. The cusp in the two-body H2 interaction associated with the 1 A′ potential energy surface was handled by devising a robust procedure. The geometries, harmonic frequencies and energies of the H2 reagent were also investigated with respect to the RKHS method.

Original languageEnglish (US)
Pages (from-to)3945-3948
Number of pages4
JournalJournal of Chemical Physics
Volume114
Issue number9
DOIs
StatePublished - Mar 1 2001

All Science Journal Classification (ASJC) codes

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

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