Bond Functions and Core Correlation Energy Contributions To HeBePotential

A. S. Shalabi, E. M. Nour and W. S. Abdel Halim
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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

International Journal of Modern Physics C (IJMPC), 1998, vol. 09, issue 07, 1041-1054

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.

Keywords: Bond Functions; Core Correlation; HeBe (search for similar items in EconPapers)
Date: 1998
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DOI: 10.1142/S0129183198000984

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