Baer Beyond Born-Oppenheimer

Electronic Nonadiabatic Coupling Terms and Conical Intersections
1. Auflage 2006
ISBN: 978-0-471-78007-6
Verlag: John Wiley & Sons
Format: PDF
Kopierschutz: Adobe DRM (»Systemvoraussetzungen)

E-Book, Englisch, 256 Seiten, E-Book

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.

Autoren/Hrsg.

Baer, Michael

Über Autor(innen)

Michael Baer is one of the foremost authorities on molecular scattering theory. He wrote the seminal paper in the field of electronic nonadiabatic molecular collisions in 1975 and has continued to make fundamental contributions to electronic nonadiabatic processes in molecular systems. He also contributed significantly to developing numerical methods to treat, quantum mechanically, reactive-exchange processes and is a co-author of the negative imaginary potential approach to decoupling the dynamics in different arrangement channels, which is now used worldwide. Dr. Baer, who received his M.Sc. and Ph.D from the Hebrew University of Jerusalem, is currently associated with the Fritz Haber Center for Molecular Dynamics at the Hebrew University in Jerusalem. Before that he was a theoretical physicist and an applied mathematician for almost 40 years at the Soreq Nuclear Research Center, Israel. The author was a visiting scientist in many foreign universities and scientific institutes, among them Harvard University and the University of Oxford. He has published more than 300 scientific articles and edited several books. In 1993 he was awarded the (Senior) Meitner-Humboldt Prize in Germany for Theoretical Chemistry and in 2003 he was nominated as a Szent-Györgyi professor for physics by the National Academy of Sciences in Hungary.