In this review, we discuss non-adiabatic processes focusing on the role conical
intersections. Consequently after a brief historical perspective, we provide a thorough review …

Potential energy surfaces for high-energy collisions between an oxygen molecule and a
nitrogen atom are useful for modeling chemical dynamics in shock waves. In the present …

Hyperthermal collisions between O (3P) and NO (X2Π) could lead to the formation of the first
electronically excited atomic nitrogen (N (2D)), which plays a key role in plasma formation in …

We present a global ground-state triplet potential energy surface for the N 2 O 2 system that
is suitable for treating high-energy vibrational-rotational energy transfer and collision …

Nitrogen dioxide, NO2, is a free radical composed of the two most abundant elements in
Earth's atmosphere, nitrogen and oxygen, and is relevant to atmospheric and combustion …

Computational determination of the à state absorption spectrum of NH3 and of ND3 using a
new quasi-diabatic representation of the |$\skew3\tilde{X}$|X̃ and à states and full six-dimensional …

Quasiclassical trajectory calculations are performed for hyperthermal collisions between NO
(X2Π) and O (3P) on recently developed potential energy surfaces for the lowest doublet …

Accurate combined-hyperbolic-inverse-power-representation of ab initio potential energy
surface for the hydroperoxyl radical and dynamics study of |$\bf O+OH$|O+OH reaction | The …

A very simple equation, F ij A pp=[(∂ 2 (V ia− V ja)/∂ Q 2)/(V ia− V ja)] 1/2/2⁠, giving a
reliable magnitude of non-adiabatic coupling terms (NACTs, F ij's) based on adiabatic …

In this work we develop a new scheme to construct a diabatic potential energy matrix
(DPEM). We propose a diabatization method which is based on integrating the diabatic …