Car–Parrinello Molecular Dynamics Study of DCl Hydrate Crystals
✍ Scribed by Atte Sillanpää; Kari Laasonen
- Publisher
- John Wiley and Sons
- Year
- 2005
- Tongue
- English
- Weight
- 98 KB
- Volume
- 6
- Category
- Article
- ISSN
- 1439-4235
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📜 SIMILAR VOLUMES
Car-Parrinello molecular dynamics simulations of benzoquinone and benzosemiquinone radical anion in both aqueous solution and the gas phase have been carried out at ambient conditions. Hydrogen bonding is considerably more extensive to the anionic than to the neutral aqueous system. In addition to t
## 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__(CH) (so‐called blue frequency shift), an irregular change of its integral i