Automatic generation of local vibrational mode parameters: from small to large Molecules, QM/MM systems, and lanthanide complex

Vol 2, 2023 - 165157
Oral
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Abstract

Unveiling the nature of normal vibrational modes (NVMs) in complex systems.
Introducing local vibrational mode (LVM) theory for extracting intrinsic bond properties.
Developing LModeAGen protocol for automatic determination of non-redundant LVMs.
Successful application of LModeAGen to diverse systems, from small molecules to large QM subsystems.
Advancing the utilization of LVM theory for obtaining local Ln-ligand force constants in lanthanide compounds.
Enhancing routine local mode analysis for intricate systems using LModeAGen protocol.

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Institutions
  • 1 Universidade Federal da Paraíba / Centro de Ciências Agrárias
  • 2 Southern Methodist University / Department of Chemistry / Computational and Theoretical Group
  • 3 Computational and Theoretical Chemistry Group / Department of Chemistry / Southern Methodist University
Track
  • Development and/or implementation of Method/Theory
Keywords
Vibrational spectroscopy; Local vibrational mode theory; LModeA; Chemical graphs