Journalartikel

Jahr der Veröffentlichung: 2014

Zeitschrift: Scientific Reports

Bandnummer: 4

ISSN: 2045-2322

Open Access Status: Gold

DOI Link: https://doi.org/10.1038/srep04654

Verlag: Nature Research

Abstract: 
For individual molecules quantum mechanics (QM) offers a simple, natural and elegant way to build large-scale complex networks: quantized energy levels are the nodes, allowed transitions among the levels are the links, and transition intensities supply the weights. QM networks are intrinsic properties of molecules and they are characterized experimentally via spectroscopy; thus, realizations of QM networks are called spectroscopic networks (SN). As demonstrated for the rovibrational states of (H2O)-O-16, the molecule governing the greenhouse effect on earth through hundreds of millions of its spectroscopic transitions (links), both the measured and first-principles computed one-photon absorption SNs containing experimentally accessible transitions appear to have heavy-tailed degree distributions. The proposed novel view of high-resolution spectroscopy and the observed degree distributions have important implications: appearance of a core of highly interconnected hubs among the nodes, a generally disassortative connection preference, considerable robustness and error tolerance, and an "ultra-small-world'' property. The network-theoretical view of spectroscopy offers a data reduction facility via a minimum-weight spanning tree approach, which can assist high-resolution spectroscopists to improve the efficiency of the assignment of their measured spectra.

Harvard-Zitierstil: Furtenbacher, T., Arendas, P., Mellau, G. and Csaszar, A. (2014) Simple molecules as complex systems, Scientific Reports, 4, Article 4654. https://doi.org/10.1038/srep04654

APA-Zitierstil: Furtenbacher, T., Arendas, P., Mellau, G., & Csaszar, A. (2014). Simple molecules as complex systems. Scientific Reports. 4, Article 4654. https://doi.org/10.1038/srep04654