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

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.