A comparison of interatomic potentials for rare gas nanoaggregates

Abstract Rare-gas clusters are usually modeled by Lennard–Jones pairwise potential energy functions. A more realistic representation of the rare-gas pair interaction is given by the benchmark Aziz HFD type potentials, of high computational cost for large scale molecular simulations. Here we compare Lennard–Jones and HFD potentials with that obtained from a generalization of the Lennard–Jones potential, recently presented by Pirani et al. Parameters are given for the two-body interaction for all dimers and structural properties of Ar5 and Ar6 are discussed through a comparison of the Pirani et al. potentials with those of Lennard–Jones.

[1]  Fernando Pirani,et al.  Experimental benchmarks and phenomenology of interatomic forces: open-shell and electronic anisotropy effects , 2006 .

[2]  R. A. Aziz,et al.  A highly accurate interatomic potential for argon , 1993 .

[3]  R. A. Aziz,et al.  The argon and krypton interatomic potentials revisited , 1986 .

[4]  Henry Margenau,et al.  Theory of intermolecular forces , 1969 .

[5]  John W. Hepburn,et al.  A simple but reliable method for the prediction of intermolecular potentials , 1975 .

[6]  R. Berry,et al.  Chaotic dynamics in small inert gas clusters: The influence of potential energy saddles , 1993 .

[7]  J. Toennies.  On the validity of a modified Buckingham potential for the rare gas dimers at intermediate distances , 1973 .

[8]  G. Scoles,et al.  Intermolecular forces via hybrid Hartree–Fock–SCF plus damped dispersion (HFD) energy calculations. An improved spherical model , 1982 .

[9]  Giacinto Scoles,et al.  Intermolecular forces in simple systems , 1977 .

[10]  R. Berry,et al.  Dynamics and instabilities near the glass transition: From clusters to crystals , 1998 .

[11]  K. Tang,et al.  A simple theoretical model for the van der Waals potential at intermediate distances. III. Anisotropic potentials of Ar–H2, Kr–H2, and Xe–H2 , 1978 .

[12]  R. A. Aziz,et al.  The Ne-Ne interatomic potential revisited , 1989 .

[13]  S. Evangelisti,et al.  Ab initio potentials for weakly interacting systems: Homonuclear rare gas dimers , 2003 .

[14]  R. A. Aziz,et al.  An examination of ab initio results for the helium potential energy curve , 1991 .

[15]  Thomas L. Beck,et al.  The interplay of structure and dynamics in the melting of small clusters , 1988 .

[16]  Fernando Pirani,et al.  Atom–bond pairwise additive representation for intermolecular potential energy surfaces , 2004 .

[17]  R. A. Aziz,et al.  The repulsive wall of the Ar–Ar interatomic potential reexamined , 1990 .

[18]  R. Berry.  POTENTIAL SURFACES AND DYNAMICS : WHAT CLUSTERS TELL US , 1993 .

[19]  Vincenzo Aquilanti,et al.  Phase-space invariants as indicators of the critical behavior of nanoaggregates. , 2004, Physical review letters.

[20]  H. H. Chen,et al.  An accurate intermolecular potential for argon , 1977 .

[21]  J. Doye,et al.  Global Optimization by Basin-Hopping and the Lowest Energy Structures of Lennard-Jones Clusters Containing up to 110 Atoms , 1997, cond-mat/9803344.

[22]  R. Berry.  Introductory lecture. Clusters, melting, freezing and phase transitions , 1990 .

[23]  G. Maitland.  A simplified representation of intermolecular potential energy , 1973 .

[24]  R. Berry.  Many-dimensional potential surfaces: What they imply and how to think about them , 1996 .

[25]  F. Gadéa,et al.  Isomerization dynamics and thermodynamics of ionic argon clusters. , 2006, The Journal of chemical physics.

[26]  J. V. D. Biesen,et al.  Angle dependent interaction potentials for NOAr, NOKr and NOXe derived from various total collision cross section data , 1980 .

[27]  Vincenzo Aquilanti,et al.  Global view of classical clusters: the hyperspherical approach to structure and dynamicsPresented at the Second International Meeting on Photodynamics, Havana, Cuba, February 10???16 2002. , 2002 .

[28]  R. A. Aziz,et al.  On the Xe-Xe potential energy curve and related properties , 1986 .

[29]  K. Tang,et al.  Erratum: A simple theoretical model for the van der Waals potential at intermediate distances. I. Spherically symmetric potentials , 1977 .

[30]  Vincenzo Aquilanti,et al.  Invariant energy partitions in chemical reactions and cluster dynamics simulations , 2006 .