Introduction to the theory of electronic non-adiabatic coupling terms in molecular systems
M Baer - Physics Reports, 2002 - Elsevier
The Born–Oppenheimer treatment leads to the adiabatic framework where the non-adiabatic
terms are the physical entities responsible for the coupling between adiabatic states. The …
terms are the physical entities responsible for the coupling between adiabatic states. The …
Fundamental approaches to nonadiabaticity: Toward a chemical theory beyond the Born–Oppenheimer paradigm
T Yonehara, K Hanasaki, K Takatsuka - Chemical Reviews, 2012 - ACS Publications
Nonadiabatic transitions are one of the most important quantum mechanical phenomena in
chemical reaction dynamics. This is because the most interesting chemical and even …
chemical reaction dynamics. This is because the most interesting chemical and even …
Conical intersections: The new conventional wisdom
DR Yarkony - The Journal of Physical Chemistry A, 2001 - ACS Publications
During the past decade the perception of conical intersections has changed. It is now
appreciated that what was once viewed largely as a theoretical curiosity is an essential …
appreciated that what was once viewed largely as a theoretical curiosity is an essential …
Nuclear dynamics near conical intersections in the adiabatic representation: I. The effects of local topography on interstate transitions
DR Yarkony - The Journal of Chemical Physics, 2001 - pubs.aip.org
The local topography of a conical intersection can be represented by four parameters,
readily determined from multireference configuration interaction wave functions, describing …
readily determined from multireference configuration interaction wave functions, describing …
Beyond Born–Oppenheimer theory for spectroscopic and scattering processes
We review our development on beyond Born–Oppenheimer (BBO) theory and its
implementation on various models and realistic molecular processes as carried out over the …
implementation on various models and realistic molecular processes as carried out over the …
Extended Born-Oppenheimer equation for a three-state system
We present explicit forms of nonadiabatic coupling (NAC) elements of nuclear Schrödinger
equation (SE) for a coupled three-state electronic manifold in terms of mixing angles of real …
equation (SE) for a coupled three-state electronic manifold in terms of mixing angles of real …
Extended approximated Born-Oppenheimer equation. I. Theory
In this study we consider Born-Oppenheimer coupled equations with the aim of deriving a
single approximated Born-Oppenheimer-type equation which contains the effect of the …
single approximated Born-Oppenheimer-type equation which contains the effect of the …
ADT: A Generalized Algorithm and Program for Beyond Born–Oppenheimer Equations of “N” Dimensional Sub-Hilbert Space
The major bottleneck of first principle based beyond Born–Oppenheimer (BBO) treatment
originates from large number and complicated expressions of adiabatic to diabatic …
originates from large number and complicated expressions of adiabatic to diabatic …
The role of electron–nuclear coupling on multi-state photoelectron spectra, scattering processes and phase transitions
We present first principle based beyond Born–Oppenheimer (BBO) theory and its
applications on various models as well as realistic spectroscopic and scattering processes …
applications on various models as well as realistic spectroscopic and scattering processes …
Construction of diabatic Hamiltonian matrix from ab initio calculated molecular symmetry adapted nonadiabatic coupling terms and nuclear dynamics for the excited …
We present the molecular symmetry (MS) adapted treatment of nonadiabatic coupling terms
(NACTs) for the excited electronic states (22E′ and 12A1′) of Na3 cluster, where the …
(NACTs) for the excited electronic states (22E′ and 12A1′) of Na3 cluster, where the …