59 citations · 223 across the 10 of their papers we have counts for
7 papers · 1 filter
Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics
Léon E. Cigrang, Basile F. E. Curchod, Rebecca A. Ingle +42
Simulating the coupled electronic and nuclear response of a molecule to light excitation requires the application of nonadiabatic molecular dynamics. However, when faced with a spe…
A global potential energy surface for H
I. I. Mizus, O. L. Polyansky, Laura K. McKemmish +3
A globally correct potential energy surface (PES) for the \hp\ molecular ion is presented. The Born-Oppenheimer (BO) \ai\ grid points of Pavanello et. al. [\textit{J. Chem. Phys.}…
High accuracy calculations of the rotation-vibration spectrum of H
Jonathan Tennyson, Oleg L. Polyansky, Nikolai F. Zobov +2
Calculation of the rotation-vibration spectrum of H3+, as well as of its deuterated isotopologues, with near-spectroscopic accuracy requires the development of sophisticated theore…
Lifetimes and wave functions of ozone metastable vibrational states near the dissociation limit in full symmetry approach
David Lapierre, Alexander Alijah, Roman Kochanov +2
Energies and lifetimes (widths) of vibrational states above the lowest dissociation limit of O were determined using a previously-developed efficient approach, which com…
Vibrational states of the triplet electronic state of H3+. The role of non-adiabatic coupling and geometrical phase
Alexander Alijah, Viatcheslav Kokoouline
Vibrational energies and wave functions of the triplet state of the H3+ ion have been determined. In the calculations, the ground and first excited triplet electronic states are in…
QED correction for H
Lorenzo Lodi, Oleg L. Polyansky, Jonathan Tennyson +2
A quantum electrodynamics (QED) correction surface for the simplest polyatomic and polyelectronic system H is computed using an approximate procedure. This surface is used to…