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Comparative analysis of Ar n Cl 2 (2 ≤ n ≤ 30) clusters taking into account molecular relaxation effects
Author(s) -
Ferreira G. G.,
Borges E.,
Braga J. P.,
Belchior J. C.
Publication year - 2006
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20995
Subject(s) - van der waals force , chemistry , morse potential , cluster (spacecraft) , relaxation (psychology) , molecule , molecular dynamics , maxima and minima , anisotropy , molecular physics , computational chemistry , atomic physics , chemical physics , physics , quantum mechanics , psychology , social psychology , mathematical analysis , mathematics , organic chemistry , computer science , programming language
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 Cl 2 molecule. Cluster structures are compared with previous works in which the Cl 2 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 Cl 2 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 n Cl 2 ( n ≤ 4 or 5), which are seeds for higher‐order clusters. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006