Many gas-phase chemical reactions proceed via reaction intermediates, supported by
potential wells. The characteristics of such complex-forming reactions differ drastically from …

▪ Abstract To predict the branching between energetically allowed product channels,
chemists often rely on statistical transition state theories or exact quantum scattering …

Photodissociation induced by the absorption of single photons permits the detailed study of
molecular dynamics such as the breaking of bonds, internal energy transfer and …

This Perspective addresses the use of coupled diabatic potential energy surfaces (PESs)
together with rigorous quantum dynamics in full or reduced dimensional coordinate spaces …

We show in this paper a time‐dependent (TD) quantum wave packet calculation for the
combustion reaction H+ O2 using the DMBE IV (double many‐body expansion) potential …

Recent advances in constructing accurate potential energy surfaces and nonadiabatic
couplings from high-level ab initio data have revealed detailed potential landscapes in not …

Recent developments in single and multireference electronic structure methods and the
approaches suitable to generate ab initio data that may be employed in the construction of …

Advances in the study of photodissociation dynamics over the past 30 years are reviewed.
An overview of experimental techniques that have been developed to extract photofragment …

The unimolecular dissociation of the formyl radical HCO in the electronic ground state is
investigated using a completely new ab initio potential energy surface. The dynamics …

A complete three-dimensional quantum mechanical description of the photodissociation of
water in the B band, starting from its rotational ground state, is presented. In order to include …