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 Rabitz; Lawrence B. Harding

doi:10.1063/1.1346639

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 Rabitz, Lawrence B. Harding

Research output: Contribution to journal › Article › peer-review

17 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 language	English (US)
Pages (from-to)	3945-3948
Number of pages	4
Journal	Journal of Chemical Physics
Volume	114
Issue number	9
DOIs	https://doi.org/10.1063/1.1346639
State	Published - Mar 1 2001

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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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.",

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AU - Harding, Lawrence B.

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AB - 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.

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

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