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Beyond Born-Oppenheimer: Electronic Nonadiabatic Coupling Terms and Conical Intersections
ISBN: 978-0-471-77891-2
April 2006
234 pages
The Born-Oppenheimer approximation has been fundamental to calculation in molecular spectroscopy and molecular dynamics since the early days of quantum mechanics. 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). In Beyond Born-Oppenheimer, Michael Baer, a leading authority on molecular scattering theory and electronic nonadiabatic processes, addresses this deficiency and introduces a rigorous approach—diabatization—for eliminating troublesome NACTs and deriving well-converged equations to treat the interactions within and between molecules.
Concentrating on both the practical and theoretical aspects of electronic nonadiabatic transitions in molecules, Professor Baer uses a simple mathematical language to rigorously eliminate the singular NACTs and enable reliable calculations of spectroscopic and dynamical cross sections. He presents models of varying complexity to illustrate the validity of the theory and explores the significance of the study of NACTs and the relationship between molecular physics and other fields in physics, particularly electrodynamics.
The first book of its king Beyond Born-Oppenheimer:
Beyond Born-Oppenheimer is required reading for physicists, physical chemists, and all researchers involved in the quantum mechanical study of molecular systems.