A simulation of naphthalene matrix isolation: comparison with experiments

The trapping of a naphthalene molecule in an argon matrix is simulated usin g an original method based on classical molecular dynamics calculations. A numerical simulation of the gas mixture deposition on a cold argon surface reproduces the matrix growing process. Three main trapping sites are obtain ed. The naphthalene replaces four or five argon atoms in the (111) crystall ographic plane, or four argon atoms in the (001) crystallographic plane of the fcc argon lattice structure. The simulated structures are correlated to experimental site effects: the spectroscopic and dynamic molecular propert ies depend only on the lattice plane occupied by the naphthalene. (C) 2001 Elsevier Science B.V. All rights reserved.