Ground state configurations of model molecular clusters

Abstract

We have determined the ground state configurations of model molecular dipolar clusters using Monte Carlo simulations. Cluster sizes ranged from N=3 to N=20. The molecular models consisted of spherically symmetric hard sphere or Lennard‐Jones interactions, as well as dipole–dipole, dipole–quadrupole, and quadrupole–quadrupole interactions. Molecular polarizability was also included in some calculations. We first found the ground state configurations of dipolar hard sphere clusters, and then systematically increased the quadrupole moment and molecular polarizability from zero up to typical values for small molecules. The relevance of our results to real molecular clusters is discussed.