Theoretical studies on bimolecular reaction dynamics

Theoretical studies on bimolecular reaction dynamics.

This perspective discusses progress in the theory of bimolecular reaction dynamics in the gas phase. The examples selected show that definitive quantum dynamical computations are providing insights into the detailed mechanisms of chemical reactions.

RPMDrate: Bimolecular chemical reaction rates from ring polymer molecular dynamics

We present RPMDrate, a computer program for the calculation of gas phase bimolecular reaction rate coefficients using the ring polymer molecular dynamics (RPMD) method. The RPMD rate coefficient is calculated using the Bennett-Chandler method as a product of a static (centroid density quantum transition state theory (QTST) rate) and a dynamic (ring polymer transmission coefficient) factor. The ...

Theoretical Calculations in Reaction Mechanism Studies

reactants, reagents, and catalysts. A wide variety of performances of transition-metal catalysts are considerably dependent on the electronic states belonging to d-orbital electrons having dif ferent oxidative or spin states designed by coordinated ligands. To explore high-performance catalysts, analytical investigation based on electronic states is necessary, and theoretical calculations are i...

Theoretical Studies of Photodissociation Dynamics of Brcn−

Bimolecular reaction rates from ring polymer molecular dynamics: application to H + CH4 → H2 + CH3.

In a recent paper, we have developed an efficient implementation of the ring polymer molecular dynamics (RPMD) method for calculating bimolecular chemical reaction rates in the gas phase, and illustrated it with applications to some benchmark atom-diatom reactions. In this paper, we show that the same methodology can readily be used to treat more complex polyatomic reactions in their full dimen...