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Non-Born–Oppenheimer Dynamics and Conical Intersections

  • Mark E. Casida
  • Bhaarathi Natarajan
  • Thierry Deutsch
Chapter
Part of the Lecture Notes in Physics book series (LNP, volume 837)

Abstract

The area of excited-state dynamics is receiving increasing attention for a number of reasons. First the importance of photochemical processes in basic energy sciences, improved theoretical methods and the associated theoretical understanding of photochemical processes. Then there is the advent of femtosecond (and now attosecond) spectroscopy allowing access to more detailed experimental information about photochemical processes. Since photophysical and chemical processes are more complex than thermal (i.e., ground state) processes, simulations quickly become expensive and even unmanageable as the model system becomes increasingly realistic. With its combination of simplicity and yet relatively good accuracy, TDDFT has been finding an increasingly important role to play in this rapidly developing field. After reviewing some basic ideas from photophysics and photochemistry, this chapter will cover some of the strengths and weaknesses of TDDFT for modeling photoprocesses.

Keywords

Potential Energy Surface Conical Intersection Coupling Matrix Photochemical Process Derivative Coupling 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

Copyright information

© Springer-Verlag Berlin Heidelberg  2012

Authors and Affiliations

  • Mark E. Casida
    • 1
  • Bhaarathi Natarajan
    • 1
    • 2
  • Thierry Deutsch
    • 2
  1. 1.Laboratoire de Chimie Théorique, Département de Chimie Moléculaire (DCM, UMR CNRS/UJF 5250)Institut de Chimie Moléculaire de Grenoble (ICMG, FR2607), Université Joseph Fourier (Grenoble I)GrenobleFrance
  2. 2.CEA, INAC, SP2M, L_SimGrenoble Cedex 9France

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