Use of group theory for the analysis of vibrational spectra

DOI10.1016/J.CPC.2004.06.088MaRDI QIDQ709576zbMATH OpenOpenAlexFDO

Authors K. Rykhlinskaya, S. Fritzsche

Publication date 18 October 2010

Published in Computer Physics Communications (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/j.cpc.2004.06.088

zbMATH Keywords

irreducible representationnormal coordinatesRaman scatteringvibrational modesfundamental transitioninfrared absorptionpoint groupvibrational spectroscopy

Mathematics Subject Classification ID

Software, source code, etc. for problems pertaining to statistical mechanics (82-04) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10) Software, source code, etc. for problems pertaining to group theory (20-04)

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Cited in

(4)

• Symbolic computation engines and molecular modeling templates: \texttt{Maple}-assisted point group analysis of the vibrational activity of molecules
• Group-theoretic determination of normal coordinates for molecular vibration
• Generation of molecular symmetry orbitals for the point and double groups
• Generation of Clebsch-Gordan coefficients for the point and double groups

Describes a project that uses

Uses Software

• Maple

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