Computer simulation of the molecular shape effect on liquid properties of chlorobutanes
โ Scribed by C. Millot; J. Jadzyn; J.L. Rivail
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 436 KB
- Volume
- 61
- Category
- Article
- ISSN
- 0167-7322
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๐ SIMILAR VOLUMES
D~cout~lin;: effects in liquid-state molecular dynamics are unambiguously proven by computer simulationr These can be describ~ul ;is tbc we&c=ninS of the dissipnrivc interaction between the system of interest (e.g. molecular angular veloci-IF) rrnd its 11wr1nrrI barb caused by an intense external fi
The molecular dynamics of CH2CI 2 in the liquid state have been simulated with two model representations of the intermolecular potential. These consist of a 3 x 3 and 5 x 5 atom-atom simulation with or without fractional charges at the atomic sites. A variety of thermodynamical and spectroscopic r