Minimal inter-particle distance in atom clusters[*]

  Tamás Vinkó

Abstract:

 A general method for obtaining minimal interatomic distance in molecule conformation problems is introduced. The method can be applied to a wide family of potential energy functions having reasonable properties. Using this method new lower bounds for the minimal inter-particle distance for the optimal Lennard-Jones and Morse potential functions are derived which are independent from the number of atoms. Improved linear lower bounds for the optimal function values for Lennard-Jones and Morse potentials are also given.

Footnotes

 This work has been supported by the grants OTKA T 048377 and AÖU 60oü6.

 Research Group on Artificial Intelligence of the Hungarian Academy of Sciences and University of Szeged, H-6720 Szeged, Aradi vértanúk tere 1., Hungary email: tvinko@inf.u-szeged.hu