title: The effect of intersystem crossings in N((2)D) + H2 collisions.
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.
authors.affiliation: Centro Federal de Educação Tecnológica de Minas Gerais, CEFET-MG, Av. Amazonas 5253, 30421-169 Belo Horizonte, Minas Gerais, Brazil.
authors.forename: B R L
authors.initials: BR
authors.lastname: Galvão
authors.affiliation: Centro Federal de Educação Tecnológica de Minas Gerais, CEFET-MG, Av. Amazonas 5253, 30421-169 Belo Horizonte, Minas Gerais, Brazil.
authors.forename: L A
authors.initials: LA
authors.lastname: Poveda