State‐to‐state reaction dynamics for the reactions of atom N with radicals

Abstract

Much progress has been achieved in the developments of accurate and efficient algorithms for quantum dynamics calculations in the past two decades. Based on the reliable potential energy surfaces (PESs) constructed with state-of-the-art ab initio calculations, quantum reactive scattering calculations for the atom-diatom collisions can be performed accurately at the state-to-state level. In this review, we described the general strategies of constructing a PES and the Chebyshev real wave packet method briefly, and summarized our recent studies on the PESs and state-to-state reaction dynamics for the reactions of the atom N with radicals OH, CH, and C 2 . Such barrierless complex-forming reactions are very important for understanding low-temperature reaction dynamics and still difficult to treat accurately.

Statistical theory for the reaction N + OH → NO + H: thermal low-temperature rate constants

“…However, a comparison with the CT and QS calculations of ref. 24–29 on the 3 A′′ PES showed satisfactory agreement. Fig.…”

“…24–26, while explicit QS calculations have been described in ref. 19 and 27–29. Product energy distributions and state-to-state reaction cross sections from these studies are particularly helpful for a validation of the respective treatments.…”