Comparative analysis of ArnCl2 (2 ≤n ≤ 30) clusters taking into account molecular relaxation effects

Autor: João P. Braga, Jadson Cláudio Belchior, E. Borges, G. G. Ferreira
Rok vydání: 2006
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Zdroj: International Journal of Quantum Chemistry. 106:2752-2762
ISSN: 1097-461X
0020-7608
DOI: 10.1002/qua.20995
Popis: Cluster structures are discussed in a nonrigid analysis, using a modified minima search method based on stochastic processes and classical dynamics simulations. The relaxation process is taken into account considering the internal motion of the Cl2 molecule. Cluster structures are compared with previous works in which the Cl2 molecule is assumed to be rigid. The interactions are modeled using pair potentials: the Aziz and Lennard–Jones potentials for the ArAr interaction, a Morse potential for the ClCl interaction, and a fully spherical/anisotropic Morse–Spline–van der Waals (MSV) potential for the ArCl interaction. As expected, all calculated energies are lower than those obtained in a rigid approximation; one reason may be attributed to the nonrigid contributions of the internal motion of the Cl2 molecule. Finally, the growing processes in molecular clusters are discussed, and it is pointed out that the growing mechanism can be affected due to the nonrigid initial conditions of smaller clusters such as ArnCl2 (n ≤ 4 or 5), which are seeds for higher-order clusters. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006
Databáze: OpenAIRE
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