Spectroscopic networks

Research output: Contribution to journalArticle

32 Citations (Scopus)

Abstract

Approaches related to graph theory are investigated which allow a better understanding and yield routes for systematic enlargement and improvement of experimental spectroscopic line lists of molecules. The proposed protocols are based on the fact that quantum mechanics builds, in a simple and natural way, large-scale, weighted, undirected graphs, whereby the vertices are discrete energy levels, the edges are transitions, and the weights are transition intensities. A small part of molecular quantum mechanical graphs can be probed experimentally via high-resolution spectroscopic techniques, while the complete graph encompassing the full line list information for a given molecule can be obtained through sophisticated variational nuclear motion computations. Both approaches yield what one may call spectroscopic networks (SNs). It is shown on the example of the HD16O isotopologue of the water molecule that both the measured and the computed one-photon absorption SNs have a scale-free behavior with all of the usual consequences, including appearance of hubs, robustness, error tolerance, and the "small-world" property. For the complete computed "deterministic" network the scale-free property holds if a realistic intensity cut-off is employed during its build-up, thus introducing "stochasticity". The graph-theoretical view of molecular spectra offers several new ideas for improving the accuracy and robustness of the information systems containing high-resolution spectroscopic data.

Original languageEnglish
Pages (from-to)99-103
Number of pages5
JournalJournal of Molecular Spectroscopy
Volume266
Issue number2
DOIs
Publication statusPublished - Apr 2011

Fingerprint

lists
Molecules
graph theory
molecules
molecular spectra
hubs
information systems
Quantum theory
high resolution
Graph theory
Electron transitions
Electron energy levels
quantum mechanics
apexes
Information systems
cut-off
Photons
energy levels
routes
Water

Keywords

  • Graph theory
  • HD O
  • Quantum chemistry
  • Spectroscopic network
  • Spectroscopy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

Spectroscopic networks. / Császár, A.; Furtenbacher, T.

In: Journal of Molecular Spectroscopy, Vol. 266, No. 2, 04.2011, p. 99-103.

Research output: Contribution to journalArticle

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