Nuclear Quantum Effects and Vibrational Resonances in Organic Hydrates: Theoretical and Experimental Insights from DMSO Monohydrate

Key Points

• The aim is to investigate vibrational resonances in organic monohydrates, focusing on the hydrogen-bonded OH stretch.
• Applied first-principles semiclassical dynamics
• Analyzed vibrational resonances in DMSO monohydrate
• Observed interactions between OH stretching modes
• Identified a characteristic vibrational resonance between OH stretching modes
• Demonstrated intra-molecular interactions affecting vibrational behavior