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Updated: Apr 12, 2026

Thermochemical Studies of NiII and ZnII Ternary Complexes Using Ion Mobility-Mass Spectrometry
Published on: June 8, 2022
The effect of intersystem crossings in N((2)D) + H2 collisions
1Centro Federal de Educação Tecnológica de Minas Gerais, CEFET-MG, Av. Amazonas 5253, 30421-169 Belo Horizonte, Minas Gerais, Brazil.
Abstract:
The transitions between quartet and doublet states of the NH2 molecule are studied for the first time, allowing the evaluation of the N((4)S) + H2 reactive channel. High level ab initio calculations of the spin-orbit coupling are performed over the whole configurational space of the NH2 molecule and fitted to a proposed analytic form. Quasiclassical trajectories coupled with the surface hopping method are employed to calculate reaction cross section and rate constants. The reaction is largely affected by the initial rovibrational states of H2, while the formation of long-lived complexes enhances the reaction probability.
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