Authors: Xuecheng Tao, Clàudia Climent, Ethan Abraham, Jichen Feng, Abraham Nitzan
Venue: arXiv preprint arXiv:2607.22257 (2026)

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This work examines an inter-atom helicity pseudoscalar as a response-based measure of molecular vibrational chirality and connects it to vibrational circular dichroism in the fixed partial charge approximation. The measure is translationally and rotationally invariant, distinguishes opposite enantiomers, and correlates with continuous-chirality structural descriptors across twisted ethane and several small molecules. The analysis also shows why fixed-charge VCD estimates do not reliably predict the full molecular VCD response.

@misc{tao2026chiralvibrationalmodes,
  title        = {Chiral Vibrational Modes and Vibrational Circular Dichroism},
  author       = {Tao, Xuecheng and Climent, Clàudia and Abraham, Ethan and Feng, Jichen and Nitzan, Abraham},
  year         = {2026},
  eprint       = {2607.22257},
  archivePrefix= {arXiv},
  primaryClass = {physics.chem-ph},
  url          = {https://arxiv.org/abs/2607.22257}
}