The conical intersections between the 1 2A′ and 2 2A′ electronic states and the 2 2A′
and 3 2A′ electronic states of the H2+ H system were characterized by line-integral …

For a rigorous quantum simulation of nonadiabatic dynamics of electrons and nuclei,
knowledge of not only the first-order but also the second-order nonadiabatic couplings …

The approach to calculate improved, two‐state, adiabatic‐to‐diabatic transformation angles
(also known as mixing angles), presented before (see Das et al., J Chem Phys 2010, 133 …

A conical intersection is a singular point in nuclear coordinate space. As result of this
singularity the parameters used to search for energy minimized conical intersections, energy …

If a coupled three‐state electronic manifold forms a sub‐Hilbert space, it is possible to
express the non‐adiabatic coupling (NAC) elements in terms of adiabatic–diabatic …

and compare dressed and bare adiabatic potentials to get insight regarding the low-energy
dynamics (eg, cold reaction) taking place in molecular systems. In this particular case, we …

We model the predissociation of H 3 in the electronic state corresponding to the upper sheet
of the conically intersecting 1 A 2′ and 2 A 2′ states, and we show that product-state …

We present extensive calculations on the quantization behaviors of first‐order nonadiabatic
couplings (NAC) in polyatomic systems, using the method based on time‐dependent density …

A theoretical investigation of the nonadiabatic processes that are involved in the full three-
dimensional D1H2, H1D2, D11h2, and H11d2 reaction systems has been performed using …

We review the formulation of beyond Born-Oppenheimer (BBO) theory based on first
principle for the construction of diabatic potential energy surfaces (PESs) both for few …