A trajectory surface hopping study of N2A3Σu+ quenching by H atoms

• Published in: Chemical physics letters Vol. 729; pp. 61 - 64
• Main Authors: Borges, Y.G., Galvão, B.R.L., Mota, V.C., Varandas, A.J.C.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 16.08.2019
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2019.05.016

[Display omitted] •All collisions involving the title species are theoretically investigated for the first time.•An accurate ab initio-based multi-sheeted po-tential energy surface is employed.•The results are relevant for plasma, atmospheric, and planetary chemistry.•Comparing to previous reports, larger rate constants and lower NH yield are obtained. Quasiclassical trajectories have been run for N2A3Σu++H2S collisions allowing for electronic transitions through surface hopping. An accurate multi-sheeted representation of the HN2 potential energy surface has been employed. For the rate constant at room temperature, we obtain 9.85±0.16×10-10cm3s-1, a value fivefold larger than the recommended experimental one. Unprecedently, we investigate the temperature dependence of the rate constant, and obtained an essentially flat Arrehenius plot. We estimate that the NH yield is at least one order of magnitude lower than the experimental upper limit.