Beyond Born-Oppenheimer (PDF)

INTRODUCING A POWERFUL APPROACH TO DEVELOPING RELIABLE QUANTUM
MECHANICAL TREATMENTS OF A LARGE VARIETY OF PROCESSES IN MOLECULAR
SYSTEMS.

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:

* Presents a detailed mathematical framework to treat electronic
NACTs and their conical intersections

* Describes the Born-Oppenheimer treatment, including the concepts
of adiabatic and diabatic frameworks

* Introduces a field-theoretical approach to calculating NACTs,
which offers an alternative to time-consuming ab initio
procedures

* Discusses various approximations for treating a large system of
diabatic Schrödinger equations

* Presents numerous exercises with solutions to further clarify the
material being discussed

Beyond Born-Oppenheimer is required reading for physicists,
physical chemists, and all researchers involved in the quantum
mechanical study of molecular systems.