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Prediction of Vibrational Spectra from Ab Initio Theory

  1. Jürgen Breidung,
  2. Walter Thiel

Published Online: 15 SEP 2011

DOI: 10.1002/9780470749593.hrs009

Handbook of High-resolution Spectroscopy

Handbook of High-resolution Spectroscopy

How to Cite

Breidung, J. and Thiel, W. 2011. Prediction of Vibrational Spectra from Ab Initio Theory. Handbook of High-resolution Spectroscopy. .

Author Information

  1. Max-Planck-Institut für Kohlenforschung, Mülheim, Germany

Publication History

  1. Published Online: 15 SEP 2011

Abstract

Ab initio electronic structure theory provides potential energy and dipole moment surfaces that can be used to compute rovibrational term values and transition moments, either by normal mode analysis followed by rovibrational perturbation theory or through variational calculations. The accuracy of the theoretical spectra thus generated depends on the level of electronic structure theory and the nuclear motion treatment applied. This review surveys the currently available theoretical methods and their accuracy. Case studies are discussed to illustrate the present state of the art.

Keywords:

  • ab initio methods;
  • density functional theory;
  • perturbation theory;
  • variational methods;
  • potential energy surfaces;
  • anharmonic force fields