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

This review surveys quantum scattering calculations on chemical reactions of polyatomic
molecules in the gas phase published in the last ten years. These calculations are useful …

Gaussian wavepacket methods are an attractive way to solve the time-dependent
Schrödinger equation (TDSE). They have an underlying trajectory picture that has a natural …

This article describes a quantum mechanical reactive scattering program for atom–diatom
chemical reactions that we have written during the past several years. The program uses a …

There has been great progress in the development of potential energy surfaces (PESs) for
reaction dynamics that are fits to ab initio energies. The fitting techniques described here …

Developments during the last two decades in nuclear motion theory made it possible to
obtain variational solutions to the time-independent, nuclear-motion Schrödinger equation of …

The criterion for the validity of the JWKB approximation is used to derive a first order
differential equation for a negative imaginary absorbing potential, i (r). The resulting …

This article discusses applications of Bayesian machine learning for quantum molecular
dynamics. One particular formulation of quantum dynamics advocated here is in the form of …

A number of recently developed theoretical methods for the calculation of vibrational
energies and wave functions are reviewed. Methods for constructing the appropriate …

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 …