A molecular dynamics simulation of liquid CH2Cl2 is compared with the far infrared spectrum at the same state point (293K, 1 bar). Two representations of the force field are used, a 3×3 and 5×5 site-site interaction consisting of Lennard-Jones and charge terms. The far infra-red spectrum shows unambiguously that the 5×5 representation is more realistic in the sense that it reproduces the observed spectrum more closely.
Molecular dynamics simulation of liquid CH2Cl2 with 3×3 and 5×5 site-site interactions / Ferrario, Mauro; M. W., Evans. - In: ADVANCES IN MOLECULAR RELAXATION AND INTERACTION PROCESSES. - ISSN 0378-4487. - STAMPA. - 22:(1982), pp. 245-249. [10.1016/0378-4487(82)80009-5]
Molecular dynamics simulation of liquid CH2Cl2 with 3×3 and 5×5 site-site interactions
FERRARIO, Mauro;
1982
Abstract
A molecular dynamics simulation of liquid CH2Cl2 is compared with the far infrared spectrum at the same state point (293K, 1 bar). Two representations of the force field are used, a 3×3 and 5×5 site-site interaction consisting of Lennard-Jones and charge terms. The far infra-red spectrum shows unambiguously that the 5×5 representation is more realistic in the sense that it reproduces the observed spectrum more closely.
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