Car–Parrinello Molecular Dynamics Study of a Blue-Shifted Intermolecular Weak-Hydrogen-Bond System

Car–Parrinello Molecular Dynamics Study

Car–Parrinello Molecular Dynamics Study of the Blue-Shifted F3CH⋅⋅⋅FCD3 System in Liquid N2

✍ Pawel Rodziewicz; Konstanty S. Rutkowski; Sonia M. Melikova; Aleksander Koll; Fr 📂 Article 📅 2006 🏛 John Wiley and Sons 🌐 English ⚖ 255 KB

## Abstract Fluoroform, as confirmed by both experimental and theoretical studies, can participate in improper H‐bond formation, which is characterized by a noticeable increase in the fundamental stretching frequency __ν__(CH) (so‐called blue frequency shift), an irregular change of its integral i