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Spectroscopic Properties Obtained from Time-Dependent Density Functional Theory (TD-DFT)

  1. Jochen Autschbach

Published Online: 15 SEP 2009

DOI: 10.1002/0470862106.ia600

Encyclopedia of Inorganic Chemistry

Encyclopedia of Inorganic Chemistry

How to Cite

Autschbach, J. 2009. Spectroscopic Properties Obtained from Time-Dependent Density Functional Theory (TD-DFT). Encyclopedia of Inorganic Chemistry. .

Author Information

  1. State University of New York, Buffalo, NY, USA

Publication History

  1. Published Online: 15 SEP 2009

Abstract

This article summarizes basic aspects of time-dependent density functional theory (TD-DFT) and its applications in inorganic chemistry. Sections titled TD-DFT and Spectroscopic Properties outline some of the theoretical formalism and explain how excitation energies can be obtained from TD-DFT linear response theory. Common approximations in density functional theory (DFT) exchange-correlation (XC) potentials that might have adverse effects on the accuracy of computed results are explained. Sections titled Benchmark Data and Some Case Studies discuss a number of case studies, with emphasis on TD-DFT excitation spectra computations in coordination chemistry. Computations of spectra and other properties of metals clusters are also discussed. Apart from excitation spectra, this section also describes TD-DFT computations of Raman intensities (including resonance Raman and surface-enhanced Raman spectra (SERS)), magnetic circular dichroism, optical rotatory dispersion (CD and ORD), and concludes with some comments on relativistic effects.

Keywords:

  • quantum theory;
  • density functional theory (DFT);
  • time-dependent DFT;
  • response theory;
  • excitation spectra;
  • polarizability;
  • circular dichroism;
  • magnetic circular dichroism;
  • optical rotation;
  • Raman spectra;
  • metal clusters;
  • metal complexes