Validating experiments for the reaction H₂ + NH₂⁻ by dynamical calculations on an accurate full-dimensional potential energy surface

Abstract

Ion-molecule reactions play key roles in the field of ion-related chemistry. As a prototypical multi-channel ion-molecule reaction, the reaction H2 + NH2- → NH3 + H- has been studied for...

Ring-Polymer Molecular Dynamics and Kinetics for the H– + C2H2 → H2 + C2H– Reaction Using the Full-Dimensional Potential Energy Surface

“…Note that the interaction between OH − and CH 3 F is about −0.25 kcal mol −1 by CCSD(T)-F12a/AVTZ at 20 Å. 48 For the H 2 + NH 2 − reaction, 49 the interaction occurred at 50 Å. The insets in Figure 3b display a weaker interaction than that in the linear collision simulation for the nonlinear collision case.…”

A neural network potential energy surface and quantum dynamics studies for the Ca+(2S) + H2 → CaH+ + H reaction

“…The global PES of the ground state CaH 2 + is constructed by the PIP-NN scheme, 21,22 which can strictly ensure the exchange symmetry of the fitting PES about the two identical H atoms, and this method has been successfully applied to a wide range of reactive systems, including triatomic, 37–41 polyatomic 42–46 and diabatic PESs. 47–51 The primary invariants are written as: P i = exp (−0.2 R i ) ( i =1, 2, 3)…”

“…In addition, there still is interaction between the charged species and a neutral molecule in the long-range part for some ion-molecule reactions, such as the recently reported NH 2 − + H 2 reaction. 44 Fig. 5 presents a comparison between the long-range potential energy values obtained on the new PES and the corresponding ab initio data along the radial coordinate at four selected Jacobi angles θ = 2°, 30°, 60° and 90°, where the bond length of HH is fixed at its equilibrium distance (1.401 a 0 ).…”

Kinetic and dynamic studies of the NH2+ + H2 reaction on a high-level ab initio potential energy surface

“…Despite the fact that tremendous progress has been made both theoretically and experimentally over the past decades, our understanding of their reaction kinetics and dynamics is still not complete. 1–15 Since there exist strong long-range interactions of charged species with neutral atoms or molecules, this kind of reaction is usually expected to have a large scattering cross section for inelastic or reactive processes. 16–24…”