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Rotationally Resolved Electronic Spectroscopy and Automatic Assignment Techniques using Evolutionary Algorithms

  1. Michael Schmitt1,
  2. W. Leo Meerts2

Published Online: 15 SEP 2011

DOI: 10.1002/9780470749593.hrs056

Handbook of High-resolution Spectroscopy

Handbook of High-resolution Spectroscopy

How to Cite

Schmitt, M. and Meerts, W. L. 2011. Rotationally Resolved Electronic Spectroscopy and Automatic Assignment Techniques using Evolutionary Algorithms. Handbook of High-resolution Spectroscopy. .

Author Information

  1. 1

    Heinrich-Heine-Universität, Institut für Physikalische Chemie I, Düsseldorf, Germany

  2. 2

    Radboud University Nijmegen, Molecular and Biophysics Group, Institute for Molecules and Materials, Nijmegen, The Netherlands

Publication History

  1. Published Online: 15 SEP 2011

Abstract

The usefulness of an evolutionary algorithm (EA)-based approach to the automated evaluation of molecular parameters from various kinds of spectra is shown. The applicability of the method ranges from rotationally resolved electronic spectroscopy of large molecules to nuclear magnetic resonance (NMR) spectroscopy of molecules, which are partially oriented in an anisotropic liquid-crystalline environment. The application of both the genetic algorithm (GA) and the evolution strategy algorithm (ES) approaches for the assignment of complex spectra and the necessity of fitting meta parameters, which are not related to the parameters of the model describing the spectra are discussed. Examples for the possible applications comprise rovibronic spectra of various aromatic water clusters, rovibronic spectra of large hetero- and homo-dimers, rovibrational spectra of the NH stretching vibrations in different tautomers of benzotriazole, and the NMR spectrum of p-bromo-biphenyl dissolved in a nematic crystal.

Keywords:

  • automated analysis;
  • evolutionary algorithms;
  • high-resolution UV spectroscopy;
  • structure;
  • liquid crystal NMR spectra