Theoretical characterization of structures and vibrational frequencies for intermediates and transition states in the reaction of NH2 with NO

摘要: Abstract Features of the potential energy surface for reaction NH 2 with NO have been characterized at complete active space self-consistent field level theory a correlation-consistent polarized valence double-zeta basis set. The same large space, sufficient to describe all key channels, was used throughout. In this way consistent set structural parameters and harmonic vibrational frequencies use in statistical RRKM treatment were obtained. overall energetics investigated further by performing single-point large-scale configuration interaction calculations using triple-zeta augmented sets.