A coupled channel study of HN2 unimolecular decay based on a global a b i n i t i o potential surface

Abstract

Quasiclassical trajectory studies of N+OH, O+NH, and H+NO collisions using global ab initio potential energy surfaces

Unimolecular and Bimolecular Calculations for HN2

“…Both quantities are shown in Table 3 using the data obtained from the complex method on the DMBE potential energy surface. As expected from energetic and structural considerations, the lifetimes of the quasibound states of the DMBE potential 11 are smaller than those obtained for the KSW 10 potential.…”

“…The resulting resonance parameters for the DMBE and Koizumi et al 10 (KSW) HN 2 potential energy surfaces based on the larger secular matrices are given in Table 2. 5.3.…”

Accurate MRCI study of ground-state N2H2 potential energy surface

“…Thus, our results suggest that the dissociative reaction path can be ruled out for the trans-cis isomerization. Yet, because the N 2 H radical has been found to be a metastable species [31][32][33], TS6 can be relevant in other recombination processes of N 2 H 2 .…”

The role of NNH in NO formation and control

“…The lifetime of NNH has been the subject of a number of theoretical studies [26,[53][54][55][56][57][58][59][60][61][62][63][64][65][66]. Predictions for the ground state lifetime (τ 0 ) range from 3 x 10 -11 to 4 x 10 -8 s. Meanwhile, the excited vibrational states have lifetimes that are generally about three orders of magnitude shorter.…”