Dynamics studies of the Li(2S) + H2(X1Σg+) → LiH (X1Σ+) + H(2S) reaction by time-dependent wave packet and quasi-classical trajectory methods

Publication date: 1 March 2020Source: Computational and Theoretical Chemistry, Volume 1173Author(s): Jimei Song, Ziliang ZhuAbstractBased on the potential energy surface reported by Yuan and co-workers (Phys. Chem. Chem. Phys. 17 (2015) 11732–11739), the specific state (v0 = 0, j0 = 0) dynamics calculations of the Li(2S) + H2(X1Σg+) → LiH(X1Σ+) + H(2S) reaction were performed using the time-dependent wave packet and quasi-classical trajectory methods in the collision energy range from 2.0 to 3.0 eV. The reaction probability, integral cross section, differential cross section, the distribution of LiH product and so on were reported at state-to-state level of theory. The results obtained by quasi-classical trajectory method are in good agreement with quantum values, which indicates that the quantum effect is not very apparent. The differential cross sections results indicate that the abstract reaction mechanism is dominant in the reaction.Graphical abstract

Source: Computational and Theoretical Chemistry - January 11, 2020 Category: Chemistry Source Type: research