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November 13, 2025The Journal of Chemical Physics

D2O trimer: Intermolecular vibration-tunneling states, low-frequency spectrum, and the effects of the three-body interactions from rigorous 12D quantum calculations

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Authors

ISIrén SimkóPFPeter M. FelkerZBZlatko Bačić

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Overview

Rigorous calculations show altered vibrational energy levels in D2O trimer, indicating substantial effects of three-body interactions.

Key Points

  • Lower energies of torsional vibrations in (D2O)3 lead to significant spectral shifts compared to (H2O)3.
  • Vibrational energy levels reveal the impact of three-body interactions on intermolecular dynamics.
  • Using advanced 12D quantum calculations, the low-frequency spectrum is accurately simulated for (D2O)3.
  • The bending transitions demonstrate a strong redshift in the absorption spectrum due to D atom substitution.

Cite This Study

Simkó et al. (2025) studied this question.

synapsesocial.com/papers/692523bbc0ce034ddc354a88https://doi.org/10.1063/5.0305038
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