A molecular dynamics simulation of the trapping of a guest molecule in a rare gas matrix deposition is presented. Using Lennard‐Jones pairwise potentials, the shape and size of trapping sites are seen to depend on the preparation conditions, particularly the temperature and the cooling rate. The proper way to obtain a defect‐free matrix is by depositing at temperatures that are somewhat lower than the annealing temperature.
REFERENCES
1.
R.
Alimi
, R. B.
Gerber
, and V. A.
Apkarian
, J. Chem. Phys.
89
, 174
(1988
);R.
Schriever
, M.
Chergui
, and N.
Schwentner
, J. Chem. Phys.
93
, 9206
(1989
); , J. Chem. Phys.
E. I.
Tarasova
, A. M.
Ratner
, V. M.
Stepanko
, I. Ya.
Fugol
, M.
Chergui
, R.
Schriever
, and N.
Schwentner
, J. Chem. Phys.
98
, 7786
(1993
)., J. Chem. Phys.
2.
(a) B. I. Swanson and L. H. Jones, in Vibrational Spectra and Structure, edited by J. R. Durig (Elseview, Amsterdam, 1983), Vol. 12, p. 1;
(b)
R.
Gunde
, H. J.
Keller
, T.-K.
Ha
, and H. H.
Gunthard
, J. Phys. Chem.
95
, 2802
(1991
).3.
(a) Chemistry and Physics of Matrix-Isolated Species, edited by L. Andrews and M. Moskovits (North-Holland, Amsterdam, 1989);
(b) Vibrational Spectroscopy of Trapped Species, edited by H. E. Hallam (Wiley, London, 1973);
(c) B. Meyer, Low Temperature Spectroscopy (Elsevier, Amsterdam, 1983).
4.
A. C.
Becker
and U.
Schurath
, Ber. Bunsenges. Phys. Chem.
91
, 1238
(1987
);M.
Winter
, K.
Seranski
, and U.
Schurath
, Chem. Phys.
159
, 235
(1992
);5.
E.
Knözinger
, W.
Schuller
, and W.
Lange
, Faraday Discuss. Chem. Soc.
86
, 285
(1988
);H. Dubost, in Springer Series in Chemical Physics 34, Inert Gases, edited by M. L. Klein (Springer, Berlin, 1984), p. 145.
6.
7.
8.
9.
R.
Fraenkel
, U.
Samuni
, Y.
Haas
, and B.
Dick
, Chem. Phys. Lett.
203
, 523
(1993
);10.
M. L. Klein and T. A. Venables, Rare Gas Solids (Academic, New York, 1976);
11.
Accurate measurements of matrix shifts are available for [Ref. 2(a)], making it an attractive candidate for simulation. Realistic potentials, taking into account the octahedral symmetry, are available (Refs. 12 and 13), but would significantly complicate the calculation. The spherical model is expected to provide a good approximation of the gross features of a matrix site while allowing the use of a large number of lattice atoms.
12.
R. T.
Pack
, J. J.
Valentini
, and R. B.
Cross
, J. Chem. Phys.
77
, 5486
(1982
).13.
14.
D.
Scharf
, J.
Jortner
, and U.
Landman
, J. Chem. Phys.
88
, 4273
(1988
).
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