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NDDO MO Calculations

IV. Correlation of k-shell binding energy shifts

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Abstract

Siegbahn's potential model as extended by Ellison et al. is used with density matrix elements calculated by the NDDO/2 procedure, to correlate the K-shell binding energy shifts of C, N and O atoms in a few molecules containing only the first-row atoms. The correlation is not superior to that obtained with the CNDO/2 method when only the monopole term is retained in calculating the Madelung potential energy. However, the results are in excellent agreement with experiment when the two-parameters model including the dipole and quadrupole terms is used.

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References

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Authors and Affiliations

  1. Structural Chemistry Group, Department of Chemistry, Indian Institute of Technology, 600 036, Madras, India

    Jeyaraman Chandrasekhar, Prem Kishore Mehrotra, Sankaran Subramanian & Periakaruppan T. Manoharan

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  1. Jeyaraman Chandrasekhar
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  2. Prem Kishore Mehrotra
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  3. Sankaran Subramanian
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  4. Periakaruppan T. Manoharan
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Chandrasekhar, J., Mehrotra, P.K., Subramanian, S. et al. NDDO MO Calculations. Theoret. Chim. Acta 53, 293–296 (1979). https://doi.org/10.1007/BF00550283

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  • DOI: https://doi.org/10.1007/BF00550283

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