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Chiral Vibrational Modes in Small Molecules

Authors: Jichen Feng, Ethan Abraham, Joseph Subotnik, Abraham Nitzan
Venue: The Journal of Chemical Physics 163(1): 014106 (2025)

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We develop and compare quantitative measures for the chirality of molecular normal modes in small (not necessarily helical) molecules. Building on tools used for helical structures, we apply a continuous chirality measure to mode-induced structures and introduce a pseudoscalar based on atomic linear and angular momentum. We find correlations between mode chirality and structural chirality, and observe distinct handedness behavior across different frequency ranges.

Images Figure 1

Fig. 1: Distribution of mode CCM (CM) values shown for chiral (orange, large CS value) and non-chiral (blue, small CS value) molecular structures (the gray shade corresponds to overlapping orange and blue colors). The threshold for characterizing the molecule as chiral was taken 0.001, 0.01, 0.03 and 0.06 in panels (a), (b), (c) and (d), respectively.

Citation 
@article{feng2025chiralvibrationalmodes,
  title   = {Chiral Vibrational Modes in Small Molecules},
  author  = {Feng, Jichen and Abraham, Ethan and Subotnik, Joseph and Nitzan, Abraham},
  journal = {The Journal of Chemical Physics},
  year    = {2025},
  volume  = {163},
  number  = {1},
  pages   = {014106},
  doi     = {10.1063/5.0271584},
  url     = {https://doi.org/10.1063/5.0271584}
}