Argon clusters calculation

L opez Cacheiro J, Fernandez B, Marchesan D, Coriani S, Hattig C, Rizzo A (2004) Coupled cluster calculations of the ground state potential and interaction induced electric properties of the mixed dimers of helium, neon and argon. Mol Phys 102 101-110... 

Bemshtein, V. and Oref, 1. (1999) Energy release in benzene-argon cluster-quasiclassical trajectory calculations, Chem. Phys. Lett., 300,104-108. 

The ensemble average implies averaging over an entire run. This quantity was also calculated by fitters and Kaelberer in MC simulations of several argon cluster sizes. 

In an attempt both to include quantum corrections and to treat anharmonic effects, Etters, Kanney, Gillis, and Kaelberger have calculated the thermodynamic properties of clusters using the self-consistent phonon approximation. - Within this approximation they calculated internal energies, free energies, specific heats, and entropies for argon clusters. 

Recently we reported calculations on the thermodynamic properties of argon clusters modeled by pairwise additive Lennard-Jones interactions... 

In the next section the path integral methods described here are applied to the calculation of the thermodynamic projjerties of argon clusters. 

In what follows we shall attempt to answer partially these questions with reference to the calculations on argon clusters given in Section V. Although our conclusions will be limited to argon, we feel the basic ideas have more general validity. 

In the case of argon clusters one finds from the calculated EXAFS-signal that the nearest-neighbor distance is 3.76 A. This quantity is independent on the cluster-size and shape. The only quantity that is expected to change is the number of nearest neighbors, which increases with cluster-size, so that... 

Figure 7.10 Iodine dissociation and recombination, I2 21 (1), Snapshots of iodine-argon clusters in the first picosecond of the reaction. Models showing the movements of iodine atoms in an iodine-argon cluster, during the first few picoseconds after a femtosecond pump pulse, as calculated by molecular-dynamics simulation, (a) For a cluster with 17 Ar atoms (l2Ari7) initially one of the iodine atoms is not capped by argon atoms the two atoms separate by more than an atomic diameter, and the subsequent recombination takes more than 4 ps. (b) For a cluster of the same size (l2Ari7) but with the iodine molecule fully enclosed the iodine atoms separate by about one atomic diameter and the recombination is direct, taking < 1 ps. (c) For a larger cluster with 44 argon atoms or more, the iodine molecule is almost always fully enclosed and recombination takes < 1 ps. From Ref. [17,b].

K. Coutinho, S. Canuto, Sequential Monte Carlo/quantum mechanics study of the dipole polarizability of atomic liquids The argon case, in Atoms, Molecules and Clusters in Electric Fields. Theoretical Approaches to the Calculation of Electric Polarizabilities, ed. by G. Maroulis (Imperial College Press, London, 2006), pp. 405 120... 

Fig. 12.2. 2-D calculations of axial radial profiles for the parameters of a two-phase Ar jet at the cross-section positioned 1.5-mm downstream from the nozzle outlet. The solid, dotted, and broken lines represent argon gas pressures of 60, 40, and 20 bar, respectively a the mean cluster concentration, nciust b the gas-phase concentration nat c the mean cluster radius (r) d the mean distance between clusters (d)...

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