Comparative analysis of Ar_nCl₂ (2 ≤ n ≤ 30) clusters taking into account molecular relaxation effects

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 ArAr interaction, a Morse potential for the ClCl interaction, and a fully spherical/anisotropic Morse–Spline–van der Waals (MSV) potential for the ArCl 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 Ar_nCl₂ (n ≤ 4 or 5), which are seeds for higher-order clusters. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006