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Molecular dynamics simulation of a Lennard-Jones triatomic - time autocorrelation functions

✍ Scribed by M.W. Evans

Publisher
Elsevier Science
Year
1982
Weight
339 KB
Volume
22
Category
Article
ISSN
0378-4487

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✦ Synopsis

The reorientational dynamics of an asymmetric top (a C2v symmetry triatomic) are investigated using molecular dynamics simulation. The angular momentum autocorrelation function / is non-exponential with a very long positive tail. The autocorrelation functions , and ~1 (t).&(O)> of three unit vectors 9. -C \_A, LB and $ fixed in the principle moment of inertia coordinate system are non-exponential for each of the first four Legendre polynomials Pl to Pq.

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✍ R. Sonnenschein; K. Heinzinger πŸ“‚ Article πŸ“… 1983 πŸ› Elsevier Science 🌐 English βš– 447 KB

An MD simulJtlon of 216 ST? water n~oIccules between 12-6 Lennard-Jones \wlls has been performed which extend OI:Y 20 ps at an ;~\er+x temperature of 287 I;. The oxygen atom density profile is reported and the influence of the walls on the orientation of the ester molecules and on the sclfdiffusion