He2Cl2 and He3Cl2 van der Waals clusters: A quantum Monte Carlo study

Z. Bačič, M. Kennedy-Mandziuk, J. W. Moskowitz, Kevin Schmidt

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Abstract

The results of the first variational and Green's function Monte Carlo calculations of the vibrational ground states of He2Cl2 and He3Cl2 van der Waals (vdW) clusters are presented in this paper. The quantum dynamics of all internal degrees of freedom are treated exactly. The ground state wave function of He2Cl2 is characterized by means of the probability distribution functions of the intermolecular degrees of freedom, which reveal an exceptionally fluxional vdW complex. A simple model for the ground state of HenCl2 vdW clusters was developed. The zero-point energies of He2Cl2 and He3Cl2 predicted by this model are in remarkable agreement (to within 0.6%) with the accurate results.

Original languageEnglish (US)
Pages (from-to)6472-6480
Number of pages9
JournalThe Journal of chemical physics
Volume97
Issue number9
DOIs
StatePublished - Jan 1 1992

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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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