State-of-the-art ab initio techniques have been applied to compute the potential energy
surface for the lithium atom interacting with the lithium hydride molecule in the Born …

We study the time-dependent density-functional theory formulation of nonadiabatic
couplings (NAC's) to settle problems regarding practical calculations. NAC's have so far …

A recent puzzle in nonadiabatic quantum dynamics is that geometric phase (GP) effects are
present in the state-to-state opacity functions of the hydrogen-exchange reaction, but cancel …

In this article we present a survey of the various conical intersections which govern potential
transitions between the three lower electronic states for the title molecular system. It was …

A non-adiabatic quantum dynamics methodology based on a time-independent coupled-
channel approach is applied to the fully symmetric H+ H 2 (v= 4-8, j= 0)→ H+ H 2 (v′, j′) …

This article is divided into two main parts:(1) The theoretical part contains a new derivation of
the topological matrix D (M. Baer and A. Alijah, Chem. Phys. Lett., 2000, 319, 489) which is …

Recent calculations on the hydrogen-exchange reaction [Bouakline et al., J. Chem. Phys.
128, 124322 (2008)], have found strong geometric phase (GP) effects in the state-to-state …

The three ab initio nonadiabatic coupling terms related to the three strongly coupled states
of the C 2 H molecule, ie, 2 2 A′, 3 2 A′, and 4 2 A′, were studied applying the line …

Dissociation of well-defined H 3 Rydberg states into three ground state hydrogen atoms
reveals characteristic correlation patterns in the center-of-mass motion of the three …

Excited Costrained Density Functional Theory (XCDFT)[Ramos and Pavanello, J. Chem.
Phys. 148, 144103 (2018)] is a variational excited state method that extends ground state …