Controlling chemical reactions by selecting specific bond or vibrational mode excited states
of the reactants and analyzing the energy disposal into specific vibrational states as well as …

We present a new computational method with associated computer program TROVE
(Theoretical ROVibrational Energies) to perform variational calculations of rovibrational …

Rapid proton migration is a key process in hydrocarbon photochemistry. Charge migration
and subsequent proton motion can mitigate radiation damage when heavier atoms absorb X …

Intramolecular vibrational energy redistribution (IVR) impacts the dynamics of reactions in a
profound way. Theoretical and experimental studies are increasingly indicating that …

Dynamical tunnelling, introduced in the molecular context, is more than two decades old and
refers to phenomena that are classically forbidden but allowed by quantum mechanics. The …

The paper describes methods and fast computational algorithm for building effective
Hamiltonians in molecular physics using perturbative approach. Separations of fast and …

A multiple coherent states implementation of the semiclassical approximation is introduced
and employed to obtain the power spectra with a few classical trajectories. The method is …

A procedure is investigated for assigning physically transparent, approximate vibrational
and rotational quantum labels to variationally computed eigenstates. Pure vibrational wave …

A heavy particle impact vibrational excitation and dissociation model for CO2 is presented.
This state-to-state model is based on the forced harmonic oscillator (FHO) theory, which is …

The efficiency and insight of global, polyad-based modeling in overtone spectroscopy and
dynamics is demonstrated. Both vibration and vibration–rotation polyads are considered …