Structural properties and quantum effects in protonated helium clusters. II. Quantum Monte Carlo calculations for the smaller aggregates

B. Balta, F. A. Gianturco, F. Paesani

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18 Citations (Scopus)

Abstract

The computed interaction potential energy surface between an He atom and the ionic core unit (HHe2)+, discussed in the preceding paper, is employed here to analyse the structures of the protonated, small clusters of He, and to evaluate the effects of quantum behaviour on the results reached in previous dynamical calculations carried out using ab initio classical dynamics. The method of the present analysis involves numerical solutions of diffusion Monte Carlo (DMC) equations via random walk techniques and allows us to extract global minimum energy configurations for the quantum ground-states of the smaller clusters. The values of the zero point energy, the effect of competitive growth dynamics between various configurations and the evidence for the presence of clear shell structures in the protonated clusters are among the features from the present DMC calculations, which we discuss in this work.

Original languageEnglish
Pages (from-to)215-229
Number of pages15
JournalChemical Physics
Volume254
Issue number2-3
DOIs
Publication statusPublished - 1 Apr 2000
Externally publishedYes

Funding

The financial support of The Italian National Research Council (CNR) and of The Italian Ministry for Universities and Research (MURST) is gratefully acknowledged. One of us (B.B.) thanks The Max–Planck–Gesellschaft for the support of his stay in Rome while this work was completed. We are also grateful to Dr. M. Lewerenz for the use of his DMC code in the earlier part of this research.

FundersFunder number
Italian Ministry for Universities and Research
Italian National Research Council
MURST
College of Natural Resources, University of California Berkeley

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