Dynamic and Kinetic Parameters and Energy Exchanges of Particles in Reaction of NH + OH and Deuterated Analogues on an Interpolated Potential Energy Surface

Abstract

In this research, we reported an interpolated potential energy surface (PES) from ab initio electronic energy of molecular fragments for NH + OH reaction and isotopic substitution. Classical trajectory simulations were performed on this surface to determine reaction probabilities and reaction cross sections in various channels. Also, reaction probability and reaction cross section as a function of the translation energy of fragments were shown. For inelastic collision, the conversion of kinetic energy of particles into internal energy or kinetic energy of another particle was studied. The effect of the impact parameter and relative translational energy of particles on the deflection angle was also investigated. Nonlinear least squares fitting was applied to compute rate constants expressions and these were computed as a function of the cross section. Deuterium was used instead of the hydrogen atom to investigate the effect of the mass of the target molecule and incident molecule on the cross section, reaction probability, scattering angle, and reaction rate.

A Theoretical Kinetic and Classical Dynamic Investigation of CN + OH and CN + OD Reactions on an Interpolated Potential Energy Surface

“…As shown in this figure with adding the points to the PES data set, the probability of reaction does not change significantly, so data point in the POT file is enough to calculation of dynamics of reaction. This result was in accordance with our previous study on H + HCN and NH + OH reactions [6,32,33].…”

“…As illustrated in Figure 11, as the impact parameter increases the average rotational angular momentum for the products of nonreactive collisions reduces. Such a trend has also been observed in previous studies [6]. As seen in this figure, because of the collision between particles even in 16 b  Bohr, the final average angular momentum of CN remains nonzero.…”

“…Therefore, the presence of reactive radicals and different particles in the combustion and atmosphere processes give rise to some complexity in their chemistry [3][4][5][6].…”

Theoretical Kinetics Predictions for Reactions on the NH2O Potential Energy Surface

“…Meanwhile, the study of Duan et al obtained canonical variational transition state theory (VTST) rate predictions, but only for the NH + OH product channel . A number of theoretical studies have examined other aspects of the NH 2 O PES and kinetics including the H + HNO reaction, − the NH + OH reaction, − the N + H 2 O reaction, − and the decomposition of H 2 NO into NO + H 2 . , Each of these studies is limited in their expected accuracy due to limitations in the electronic structure methodologies and/or the statistical theoretical frameworks that were employed.…”