The concept of adiabatic electronic potential-energy surfaces, defined by the Born–Oppenheimer approximation, is fundamental to our thinking about chemical processes. Recent computational as well as experimental studies have produced ample evidence that the so-called conical intersections of electronic energy surfaces, predicted by von Neumann and Wigner in 1929, are the rule rather than the exception in polyatomic molecules. It is nowadays increasingly recognized that conical intersections play a key mechanistic role in chemical reaction dynamics. This volume provides an up-to-date overview of the multi-faceted research on the role of conical intersections in photochemistry and photobiology, including basic theoretical concepts, novel computational strategies as well as innovative experiments. The contents and discussions will be of value to advanced students and researchers in photochemistry, molecular spectroscopy and related areas.
This concise book introduces and discusses the basic theory of conical intersections with applications in atomic, molecular and condensed matter physics.
This is despite well-established fact that it is often not valid due to conical intersections that give rise to strong nonadiabatic effects caused by singular nonadiabatic coupling terms (NACTs).
This book presents an overview of current theoretical work relevant to attosecond science written by theoreticians who are presently at the forefront of its development.
This stretched-bipyramidalized conformation also gives rise to a S0-S1 conical intersection. ... The conical intersections at the stretched-bipyramidalized structures seem to be connected by the same crossing seam to the twisted conical ...
Packed with examples of applications of modelling of basic photochemical reactions and the computer-aided development of novel materials in the field of photodegradation (paints), photoprotection (sunscreens), color regulation (photochromic ...
From methods to deal with stationary calculations through time-dependent simulations of molecular systems, this book serves as a guide for beginners in the field and knowledge seekers alike.
The following topics have been treated in a clear and concise way: - Complex topologies of Jahn-Teller effect and conical intersections - Multi-state vibronic interactions on strongly coupled potential energy surfaces - Interplay of ...