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Revisiting the Structure of (LiCH 3 ) n Aggregates Using Car−Parrinello Molecular Dynamics

✍ Scribed by Gérard, Hélène; de la Lande, Aurélien; Maddaluno, Jacques; Parisel, Olivier; Tuckerman, Mark E.


Book ID
126107303
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
319 KB
Volume
110
Category
Article
ISSN
1089-5639

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Car–Parrinello Molecular Dynamics Study
✍ 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