Nonadiabatic transitions are one of the most important quantum mechanical phenomena in
chemical reaction dynamics. This is because the most interesting chemical and even …

Abstract Structure and dynamics of electronic excited states of molecular systems is of
contemporary interest to understand a rich variety of processes ranging from molecular …

Diabatic representation of coupled potential energy surfaces and their scalar couplings
provides a compact and convenient starting point for dynamics calculations carried out in …

A method is developed to compute the nonadiabatic coupling vectors (NACVs) between
electronic ground and excited states as well as between any possible pair of excited states …

We present a new analysis of the nonadiabatic coupling terms in the coupled equations for
nuclear motion wave functions when the Born–Oppenheimer (BO) representation is used for …

A detailed review of the adiabatic and diabatic representation of polyatomic molecules is
given elsewhere1 and we will only summarize below the main aspects needed for the …

A method is developed to compute non-adiabatic couplings (NACs) between the
electronically ground and excited states of a molecule. Applying the method to the H+ H2 …

We present an efficient method to compute nonadiabatic couplings (NACs) between the
electronically ground and excited states of molecules, within the framework of time …

A new electronically non-adiabatic quantum reactive scattering methodology is presented
based on a time-independent coupled channel formalism and the adiabatically adjusting …

Chemical theory and its application to dynamical electrons in molecules under intense
electromagnetic fields is explored, in which we take an explicit account of nuclear …