NDDO MO Calculations |
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| Authors: | Jeyaraman Chandrasekhar Prem Kishore Mehrotra Sankaran Subramanian Periakaruppan T Manoharan |
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| Institution: | (1) Structural Chemistry Group, Department of Chemistry, Indian Institute of Technology, 600 036 Madras, India |
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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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| Keywords: | K-shell binding energies |
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