▪ Abstract This review discusses recent quantum scattering calculations on bimolecular
chemical reactions in the gas phase. This theory provides detailed and accurate predictions …

In this review we discuss quantum dynamically based theoretical methods for studying
bimolecular gas phase chemical reactions. The scope is largely limited to reactions …

It is essential to evaluate the role of Coriolis coupling effect in molecular reaction dynamics.
Here we consider Coriolis coupling effect in quantum reactive scattering calculations in the …

The reaction F+ H2→ FH+ H is studied quantum mechanically at ultralow temperatures. The
low temperature limit of its rate coefficient is controlled by the attractive van der Waals …

Expanding on an earlier Communication [MH Alexander, H.-J. Werner, and DE
Manolopoulos, J. Chem. Phys. 109, 5710 (1998)], we present here the full framework for the …

We describe an efficient procedure for calculating the rates of bimolecular chemical
reactions in the gas phase within the ring polymer molecular dynamics approximation. A key …

Large scale coupled-cluster benchmark calculations have been carried out to determine the
barrier height of the F+ H 2 reaction as accurately as possible. The best estimates for the …

Reactivity of the excited spin-orbit state of Cl with H2 to yield ground-state HCl products is
forbidden by the Born-Oppenheimer (BO) approximation. We used new ab initio potential …

This paper is an overview of the theory of reactive scattering, with emphasis on fully
quantum mechanical theories that have been developed to describe simple chemical …

Relativistic effects are of major importance for understanding the properties of heavier atoms
and molecules. Volumes I-III of Relativistic Theory of Atoms and Molecules constitute the …