The technique of computer simulation is used to compute some molecular dynamical properties of liquid CH2CL2. The results are compared with experimental data from a variety of spectral sources, and emphasize the importance of keeping to an accurate representation of the shape of CH2 CL2 through a five-atom Lennard-Jones potential. The nature of the interaction between a tagged molecule and its thermal bath gives rise to non -gaussian statistics in the interval t = O to a few picoseconds. The same source is responsible for rotation-translation coupling, clearly observable in the moving frame of reference defined by the three principal moment of inertia axes of the asymmetric top CH2CL2
Computer simulation of dichloromethane. II. Molecular dynamics / Ferrario, Mauro; Myron W., Evans. - In: CHEMICAL PHYSICS. - ISSN 0301-0104. - STAMPA. - 72:(1982), pp. 147-154. [10.1016/0301-0104(82)87075-4]
Computer simulation of dichloromethane. II. Molecular dynamics
FERRARIO, Mauro;
1982
Abstract
The technique of computer simulation is used to compute some molecular dynamical properties of liquid CH2CL2. The results are compared with experimental data from a variety of spectral sources, and emphasize the importance of keeping to an accurate representation of the shape of CH2 CL2 through a five-atom Lennard-Jones potential. The nature of the interaction between a tagged molecule and its thermal bath gives rise to non -gaussian statistics in the interval t = O to a few picoseconds. The same source is responsible for rotation-translation coupling, clearly observable in the moving frame of reference defined by the three principal moment of inertia axes of the asymmetric top CH2CL2
Pubblicazioni consigliate
I metadati presenti in IRIS UNIMORE sono rilasciati con licenza Creative Commons CC0 1.0 Universal, mentre i file delle pubblicazioni sono rilasciati con licenza Attribuzione 4.0 Internazionale (CC BY 4.0), salvo diversa indicazione.
In caso di violazione di copyright, contattare Supporto Iris
