Molecular beam experiments provide fascinating data on how atoms move in the course of
chemical reactions. In order to theoretically reproduce these data at relatively low …

Direct dynamics calculations using the PM3 semiempirical molecular orbital method are
carried out on the formal [1, 3] sigmatropic migration that interconverts bicyclo [3.2. 0] hept-2 …

We examine methods for dealing with the flow of zero-point energy in classical trajectory
simulations and identify some of the problems associated with their use. Fundamental …

Quantum mechanical calculations are important tools for predicting the rates of elementary
reactions, particularly for those involving hydrogen and at low temperatures where quantum …

The problem associated with the zero-point energy (ZPE) leak in classical trajectory
calculations is well known. Since ZPE is a manifestation of the quantum uncertainty …

Accurately modeling gas–surface collision dynamics presents a great challenge for theory,
especially in the low-energy (or temperature) regime where quantum effects are important …

The H+ O 2→ OH+ O reaction has been studied for total angular momentum J> 0 with a time-
dependent wave packet method using the Coriolis coupled method of Goldfield and Gray …

Following our previous study of prototypical insertion reactions of energetically asymmetric
type with the RPMD (Ring-Polymer Molecular Dynamics) method [Y. Li, Y. Suleimanov, and …

A new potential energy surface for the gas-phase F (2P)+ CH4 reaction and its deuterated
analogues is reported, and its kinetics and dynamics are studied exhaustively. This …

By expressing an unknown state in terms of a complete set, a simple scheme for
approximate quantization of the continuous vibrational–rotational energy distributions that …