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ABINITIO VAN DERWAALS POTENTIAL ENERGYSURFACES APPLICATION TO COMPLEXES OF BROMINE MOLECULE WITH HELIUM ATOMS

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Recent Advances in the Theory of Chemical and Physical Systems

Part of the book series: Progress in Theoretical Chemistry and Physics ((PTCP,volume 15))

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Abstract

The additivity of the two and three-body potential energy surfaces (PES) is studied for the van der Waals (vdW) complex formed by Br2 and two Helium atoms. First, the three-dimensional interaction potential for HeBr2 molecule is calculated using a coupled-cluster (CCSD(T)) method. This surface shows a double-minimum topology in agreement with the available experimental data. In turn, an intermolecular potential energy surface for He2Br2 complex in the ground state is calculated at the levels of fourth-order (MP4) Møller-Plesset and coupled-cluster [CCSD(T)] approximations. It is found that results obtained by summing the above [CCSD(T)] three-body parameterized HeBr2 interactions and the He–He interaction are in very good accord with the corresponding MP4/CSSD(T) configuration energies. Variational calculations using the above potential form are performed to calculate the bound states of the vdW complex and these results are compared with available experimental data.

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Authors and Affiliations

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

    ÁLVARO VALDÉS, RITA PROSMITI, PABLO VILLARREAL & GERARDO DELGADO-BARRIO

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  1. ÁLVARO VALDÉS
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  2. RITA PROSMITI
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  3. PABLO VILLARREAL
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  4. GERARDO DELGADO-BARRIO
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Editor information

Editors and Affiliations

  1. Laboratoire d&Etudes des Propriétés Electroniques des Solides, CNRS and UJF, Grenoble, France

    JEAN-PIERRE JULIEN

  2. Laboratoire de Chimie Physique, CNRS and UPMC, Paris, France

    JEAN MARUANI

  3. Laboratoire d&Etudes des Propriétés Electroniques des Solides, CNRS and UJF, Grenoble, France

    DIDIER MAYOU

  4. Rutherford Appleton Laboratory, Oxfordshire, U.K.

    STEPHEN WILSON

  5. Instituto de Matemáticas y Física Fundamental, CSIC, Madrid, Spain

    GERARDO DELGADO-BARRIO

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VALDÉS, Á., PROSMITI, R., VILLARREAL, P., DELGADO-BARRIO, G. (2006). ABINITIO VAN DERWAALS POTENTIAL ENERGYSURFACES APPLICATION TO COMPLEXES OF BROMINE MOLECULE WITH HELIUM ATOMS. In: JULIEN, JP., MARUANI, J., MAYOU, D., WILSON, S., DELGADO-BARRIO, G. (eds) Recent Advances in the Theory of Chemical and Physical Systems. Progress in Theoretical Chemistry and Physics, vol 15. Springer, Dordrecht. https://doi.org/10.1007/1-4020-4528-X_17

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