Beyond Born-Oppenheimer: Electronic Nonadiabatic Coupling Terms and Conical Intersections
- ISBN-10
- 0471780073
- ISBN-13
- 9780471780076
- Category
- Science
- Pages
- 256
- Language
- English
- Published
- 2006-03-24
- Publisher
- John Wiley & Sons
- Author
- Michael Baer
Description
INTRODUCING A POWERFUL APPROACH TO DEVELOPING RELIABLE QUANTUMMECHANICAL TREATMENTS OF A LARGE VARIETY OF PROCESSES IN MOLECULARSYSTEMS. The Born-Oppenheimer approximation has been fundamental tocalculation in molecular spectroscopy and molecular dynamics sincethe early days of quantum mechanics. This is despitewell-established fact that it is often not valid due to conicalintersections that give rise to strong nonadiabatic effects causedby singular nonadiabatic coupling terms (NACTs). In BeyondBorn-Oppenheimer, Michael Baer, a leading authority on molecularscattering theory and electronic nonadiabatic processes, addressesthis deficiency and introduces a rigorousapproach--diabatization--for eliminating troublesome NACTs andderiving well-converged equations to treat the interactions withinand between molecules. Concentrating on both the practical and theoretical aspects ofelectronic nonadiabatic transitions in molecules, Professor Baeruses a simple mathematical language to rigorously eliminate thesingular NACTs and enable reliable calculations of spectroscopicand dynamical cross sections. He presents models of varyingcomplexity to illustrate the validity of the theory and exploresthe significance of the study of NACTs and the relationship betweenmolecular physics and other fields in physics, particularlyelectrodynamics. The first book of its king Beyond Born-Oppenheimer: * Presents a detailed mathematical framework to treat electronicNACTs and their conical intersections * Describes the Born-Oppenheimer treatment, including the conceptsof adiabatic and diabatic frameworks * Introduces a field-theoretical approach to calculating NACTs,which offers an alternative to time-consuming ab initioprocedures * Discusses various approximations for treating a large system ofdiabatic Schrödinger equations * Presents numerous exercises with solutions to further clarify thematerial being discussed Beyond Born-Oppenheimer is required reading for physicists,physical chemists, and all researchers involved in the quantummechanical study of molecular systems.
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