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 …

[图书][B] Chemical Theory Beyond the Born-Oppenheimer Paradigm: Nonadiabatic Electronic and Nuclear Dynamics in Chemical Reactions

K Takatsuka, Y Arasaki, T Yonehara, K Hanasaki - 2014 - books.google.com
This unique volume offers a clear perspective of the relevant methodology relating to the
chemical theory of the next generation beyond the Born-Oppenheimer paradigm. It bridges …

Future perspectives of nonadiabatic chemical dynamics

S Nanbu, T Ishida, H Nakamura - Chemical Science, 2010 - pubs.rsc.org
A variety of chemical phenomena are governed by non-adiabatic transitions at conical
intersections of potential energy surfaces, if not directly, but indirectly in the midst of the …

Nonadiabatic chemical dynamics in intermediate and intense laser fields

K Takatsuka, T Yonehara - Advances in Chemical Physics, 2010 - Wiley Online Library
In this chapter, we study the effects of optical fields of intermediate and high intensity on the
electron wavepacket dynamics that nonadiabatically couples with nuclear motions. In …

Nonadiabatic Quantum Chemistry Past, Present, and Future

DR Yarkony - Chemical reviews, 2012 - ACS Publications
This review discusses the current state of the art of theoretical descriptions, and
computational treatments, of nonadiabatic processes; reviews how the field got to this point; …

NONADIABATIC TRANSITIONS: What We Learned from Old Masters and How Much We Owe Them

EE Nikitin - Annual review of physical chemistry, 1999 - annualreviews.org
▪ Abstract This chapter discusses the impact of two-state models of nonadiabatic coupling by
Landau, Zener, Stückelberg, Rosen, and Teller on the current theory of nonadiabatic …

[图书][B] Nonadiabatic transition: concepts, basic theories and applications

H Nakamura - 2012 - books.google.com
Nonadiabatic transition is a highly multidisciplinary concept and phenomenon, constituting a
fundamental mechanism of state and phase changes in various dynamical processes of …

High-fidelity first principles nonadiabaticity: Diabatization, analytic representation of global diabatic potential energy matrices, and quantum dynamics

Y Guan, C Xie, DR Yarkony, H Guo - Physical Chemistry Chemical …, 2021 - pubs.rsc.org
Nonadiabatic dynamics, which goes beyond the Born–Oppenheimer approximation, has
increasingly been shown to play an important role in chemical processes, particularly those …

Electronic structure methods for the description of nonadiabatic effects and conical intersections

S Matsika - Chemical Reviews, 2021 - ACS Publications
Nonadiabatic effects are ubiquitous in photophysics and photochemistry, and therefore,
many theoretical developments have been made to properly describe them. Conical …

[图书][B] Beyond Born-Oppenheimer: electronic nonadiabatic coupling terms and conical intersections

M Baer - 2006 - books.google.com
INTRODUCING A POWERFUL APPROACH TO DEVELOPING RELIABLE QUANTUM
MECHANICAL TREATMENTS OF A LARGE VARIETY OF PROCESSES IN MOLECULAR …