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Diffusion Monte-Carlo Calculations of Quasi-Bound States of Rare Gas-Halogen Clusters: a Diabatic Approach

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Quantum Systems in Chemistry and Physics Volume 2

Part of the book series: Progress in Theoretical Chemistry and Physics ((PTCP,volume 2/3))

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Abstract

A variational method within a diabatic scheme as well as a Diffusion Monte Carlo (DMC) method are applied to study the quasibound states of Cl2-He and Cl2-He2 van der Waals (vdW) clusters. The ground energy levels and the corresponding probability density distributions for all relevant vdW modes are calculated for both clusters with the two methods. From the comparison of the results numerically obtained we conclude that the DMC method is a good way to determine the ground energy and the corresponding distributions of these complexes, in order to use them as initial states for a dynamical calculation.

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Author information

Authors and Affiliations

  1. Instituto de Matemáticas y Física Fundamental, C.S.I.C., Serrano 123, 28006, Madrid, Spain

    C. García-Rizo, M. I. Hernández, A. García-Vela, P. Villarreal & G. Delgado-Barrio

  2. Labo. Physique Quantique, IRSAMC, Université Paul-Sabatier, 118 route de Narbonne, 31062, Toulouse Cedex, France

    N. Halberstadt

Authors
  1. C. García-Rizo
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  2. M. I. Hernández
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  3. A. García-Vela
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  4. N. Halberstadt
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  5. P. Villarreal
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  6. G. Delgado-Barrio
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Editor information

Editors and Affiliations

  1. Estación Experimental del Zaidín (C.S.I.C.), Granada, Spain

    Alfonso Hernández-Laguna

  2. Laboratoire de Chimie Physique (C.N.R.S.), Paris, France

    Jean Maruani

  3. Universita di Pisa, Pisa, Italy

    Roy McWeeny

  4. Rutherford Appleton Laboratory, Oxfordshire, UK

    Stephen Wilson

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© 2000 Kluwer Academic Publishers

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García-Rizo, C., Hernández, M.I., García-Vela, A., Halberstadt, N., Villarreal, P., Delgado-Barrio, G. (2000). Diffusion Monte-Carlo Calculations of Quasi-Bound States of Rare Gas-Halogen Clusters: a Diabatic Approach. In: Hernández-Laguna, A., Maruani, J., McWeeny, R., Wilson, S. (eds) Quantum Systems in Chemistry and Physics Volume 2. Progress in Theoretical Chemistry and Physics, vol 2/3. Springer, Dordrecht. https://doi.org/10.1007/0-306-48145-6_6

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  • DOI: https://doi.org/10.1007/0-306-48145-6_6

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-0-7923-5970-8

  • Online ISBN: 978-0-306-48145-1

  • eBook Packages: Springer Book Archive

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