Simulating Highly Activated Sticking of H₂ on Al(110): Quantum versus Quasi-Classical Dynamics.

ABSTRACT: We evaluate the importance of quantum effects on the sticking of H₂ on Al(110) for conditions that are close to those of molecular beam experiments that have been done on this system. Calculations with the quasi-classical trajectory (QCT) method and with quantum dynamics (QD) are performed using a model in which only motion in the six molecular degrees of freedom is allowed. The potential energy surface used has a minimum barrier height close to the value recently obtained with the quantum Monte Carlo method. Monte Carlo averaging over the initial rovibrational states allowed the QD calculations to be done with an order of magnitude smaller computational expense. The sticking probability curve computed with QD is shifted to lower energies relative to the QCT curve by 0.21 to 0.0

SUBMITTER: Tchakoua T 

PROVIDER: S-EPMC10041643 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature