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

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

doi:10.1063/1.463708

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

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

Physics

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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 He_nCl₂ 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 language	English (US)
Pages (from-to)	6472-6480
Number of pages	9
Journal	The Journal of chemical physics
Volume	97
Issue number	9
DOIs	https://doi.org/10.1063/1.463708
State	Published - Jan 1 1992

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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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.",

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AU - Schmidt, Kevin

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AB - 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.

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

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