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...
Gespeichert in:
Veröffentlicht in: | Journal of molecular spectroscopy 2022-05, Vol.387, p.111662, Article 111662 |
---|---|
Hauptverfasser: | , |
Format: | Artikel |
Sprache: | eng |
Schlagworte: | |
Online-Zugang: | Volltext |
Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
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 |