Nuclear quantum effects and vibrational resonances in organic hydrates: theoretical and experimental insights from DMSO monohydrate
Abstract
scaling procedures. Thanks to these exact quantum mechanical insights, we are able to directly observe and identify the b2lib combination band and thus the libration involved in the resonance effects. The computational procedure is further calibrated on available experimental data on acetone and cycloheptanone monohydrates. Then, it was applied to the newly obtained experimental spectrum for the dimethylsulfoxide monohydrate, provided by our collaborators Suhm and coworkers. Our results support the generality of the b2lib OHb intensity-borrowing mechanism across monohydrates and underscore the power of MCSCIVR to resolve nuclear-quantum effects in hydrated systems.
Fields of Study & Subjects
Spectroscopy and Quantum Chemical Studies
Quantum
superfluid
helium dynamics
Molecular Spectroscopy and Structure
Publication details
- Journal / source
- Chemical Science
- Publisher
- Royal Society of Chemistry (RSC)
- Volume
- 17
- Issue
- 14
- Pages
- 7171–7177
- Publication date
- 1 January 2026
- Language
- EN