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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Bibliographic Details
Published inJournal of molecular spectroscopy Vol. 387; p. 111662
Main Authors Turner, James J., Timney, John A.
Format Journal Article
LanguageEnglish
Published Elsevier Inc 01.05.2022
Subjects
Compliance constants
FG matrices
Linear ABC molecular model
Local modes
Linear ABC molecular model
FG matrices
Compliance constants
Local modes
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Summary:[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