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Bond Functions and Core Correlation Energy Contributions To HeBePotential

Author

Listed:
  • A. S. Shalabi

    (Department of Chemistry, Faculty of Science, Benha University, Benha, Egypt)

  • E. M. Nour

    (Department of Chemistry, Faculty of Science, Zagazig University, Zagazig, Egypt)

  • W. S. Abdel Halim

    (Department of Chemistry, Faculty of Science, Zagazig University, Zagazig, Egypt)

Abstract

An empirical scheme for implementation of bond functions in heteronuclear diatomics is suggested and applied to HeBe using universal even-tempered functions. The effects of bond functions and core-correlation energy on the interaction potential of HeBe calculated at the uncorrelated (SCF) and correlated (MBPT and CC) levels are examined. The results confirm that an accuracy of sub μ Hartree level can be obtained using even-tempered functions withs-,p-, andd- symmetry and that bond functions of size{4s2p}for He and{6s3p}for Be recovers 100% of energy lowering obtained from the addition of10datom-centered functions to He and13datom centred functions to Be. The various treatments of the electron correlation, conclude that the system is interacting weakly with a well depth from14.5–24.7 μEhat a separation near9.1a0compared with20.7–25.5 μEhpreviously reported with a rather limited basis set. The most reliable well depth corrected for BSSE (19.0 μEh) was obtained at the CC-SD(T)level at separation of8.71a0taking into account the effects of bond functions and core correlation energy. Potential energy curves at the CC-SD(T) valence and CC-SD(T) valence + core correlation levels are analyzed in analytical forms in terms of exchange repulsion, induction and dispersion components.

Suggested Citation

  • A. S. Shalabi & E. M. Nour & W. S. Abdel Halim, 1998. "Bond Functions and Core Correlation Energy Contributions To HeBePotential," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 9(07), pages 1041-1054.
    • Handle: RePEc:wsi:ijmpcx:v:09:y:1998:i:07:n:s0129183198000984
    DOI: 10.1142/S0129183198000984
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