Nuclear quantum effects and vibrational resonances in organic hydrates: theoretical and experimental insights from DMSO monohydrate.

ABSTRACT: In the present work, we apply first-principles semiclassical dynamics to investigate a characteristic vibrational resonance in organic monohydrates, between the hydrogen-bonded OH stretching (OHb) and a three-quanta combination band composed of the water bending overtone coupled to a libration (b2lib). A reliable method to interpret and predict this feature would open the path to a new understanding of vibrational energy dissipation in aqueous media. Using the multiple-coherent semiclassical initial-value representation (MCSCIVR) with on-the-fly ab initio molecular dynamics, we compute vibrational densities of states that explicitly include zero-point energy, overtones, and combination bands without any ad hoc scaling procedures. Thanks to these exact quantum mechanical insig

SUBMITTER: Botti G 

PROVIDER: S-EPMC12910359 | biostudies-literature | 2026 Feb

REPOSITORIES: biostudies-literature