4.6 Article

Local vibrational force constants - From the assessment of empirical force constants to the description of bonding in large systems

Journal

CHEMICAL PHYSICS LETTERS
Volume 748, Issue -, Pages -

Publisher

ELSEVIER
DOI: 10.1016/j.cplett.2020.137337

Keywords

Local vibrational mode theory; Local mode force constants; Relaxed force constants; Bond strength measure; Metal ligand force field parameters

Funding

  1. National Science Foundation [CHE 1152357, CHE 1464906]
  2. National Natural Science Foundation of China [21673175]
  3. Double First-Class University Construction Project of Northwest University

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The local vibrational mode analysis, originally introduced by Konkoli and Cremer, provides a physically sound platform for a comprehensive analysis of calculated or measured vibrational spectra and for providing detailed insights into chemical bonding and other structural features. In this work, we summarize the essentials of the local vibrational mode theory with a focus on local vibrational force constants and their relationship with compliance and relaxed force constants. Furthermore, we discuss how local vibrational force constants can be used (i) to assess the quality of empirically derived force constants, (ii) to disclose bonding features in large molecules, and (iii) to provide metal ligand force field parameters. Future applications will be suggested.

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