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.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry