Influences of isotopic variant and collision energy on the stereodynamics of the N(4S)+H2 reactive system

Abstract

The influences of isotopic variant and collision energy on the stereodynamics in the N(4S)+H2 reaction are investigated by using the quasi-classical trajectory method on the calculated DMBE potential energy surface. The angular distributions of P(r), P(r) and P(r, r), which reflect the vector correlation of k-j' and k-k'-j', differential cross sections,integral cross sections are calculated and discussed in detail. Moreover,the influences of collision energy variant in a collision energy range of 25-80~kcal/mol in the three reactions N+H2,N+D2 and N+T2 are also studied The results indicate that the stereodynamic properties of the reactions are influenced by intermolecular isotope and collision energies.

Effects of collision energy and rotational quantum number on stereodynamics of the reactions: H( 2 S) + NH( υ = 0, j = 0, 2, 5, 10)→N( 4 S) + H 2

“…Yu et al [12] studied the influences of rotational excitation and collision energy on the stereodynamics of the forward reaction N( 4 S) + H 2 (v = 0, j = 0, 2, 5, 10)→NH(X 3 Σ − ) + H using the QCT method. Using the same QCT method, Xia et al [13] investigated the influences of isotopic variants and collision energy on the stereodynamics of the forward reaction. Yu et al [14] presented the QCT study on the product polarization for the forward reactions N( 4 S) + H 2 (v = 0-3, j = 0)→ NH(X 3 Σ − ) + H stereodynamics properties at the investigated energy range from 25 kcal/mol to 140 kcal/mol, and also cal-culated four PDDCSs and the distributions of P(θ r ), P(φ r ), P(θ r , φ r ), and P 2 (cos θ r ) with the rotational ground state and different vibrational excited states of the reagent.…”