Relaxed and local mode force constants: Linear ABC as a model system

[Display omitted] •Derived from the F matrix of molecular force constants, the utility of the Compliance Matrix, C, (defined as the inverse of the F matrix; C = F−1) is explored.•The links between the elements of the C matrix, “relaxed” force constants and “local mode” force constants is demonstrate...

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Veröffentlicht in:Journal of molecular spectroscopy 2022-05, Vol.387, p.111662, Article 111662
Hauptverfasser: Turner, James J., Timney, John A.
Format: Artikel
Sprache:eng
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Zusammenfassung:[Display omitted] •Derived from the F matrix of molecular force constants, the utility of the Compliance Matrix, C, (defined as the inverse of the F matrix; C = F−1) is explored.•The links between the elements of the C matrix, “relaxed” force constants and “local mode” force constants is demonstrated.•A linear ABC molecule is shown to be a useful model. Following on from Wilson’s FG approach to molecular vibrations, there have been two major developments: the exploitation of compliance constants and the introduction of local modes. Both have been heavily augmented by the application of increasingly sophisticated DFT and high-level calculations. Using the linear ABC molecule as a model, we demonstrate the congruence of the two approaches.
ISSN:0022-2852
1096-083X
DOI:10.1016/j.jms.2022.111662