Duncan Bossion

TL;DR: Aguado et al. as discussed by the authors analyzed the title reaction with ring polymer molecular dynamics (RPMD) and quasi-classical trajectory (QCT) methods over the full-dimensional global potential energy surface.

TL;DR: This work analyzes the title reaction within the temperature range of 20-100 K by means of ring polymer molecular dynamics (RPMD) and quasi-classical trajectory (QCT) methods over the full-dimensional global potential energy surface developed by Aguado et al. and concludes that the experimental rate measurements for the title Reaction are highly desirable in future.

TL;DR: In this paper, the authors consider collisional excitation of H2 molecules in C-type shocks propagating in dense molecular clouds and show that the H/H2 ratio at the shock front is mainly determined by the cosmic ray ionization rate.

TL;DR: In this article, the authors compared the performance of a statistical quantum method (SQM), ring polymer molecular dynamics (RPMD), and quasiclassical trajectory (QCT) method for the H + HeH+→ He + H2+ reaction.

TL;DR: In this article, a quasi-classical trajectory (QCT) was proposed for the collisional (de-)excitation of H2 by H, including the three-body collisional dissociation on a highly accurate H3 potential energy surface (PES).