Chandrasekhar, Jeyaraman ; Mehrotra, Prem Kishore ; Subramanian, Sankaran ; Manoharan, Periakaruppan T. (1979) NDDO MO calculations IV. correlation of k-shell binding energy shifts Theoretica Chimica Acta, 53 (3). pp. 293-296. ISSN 0040-5744
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Official URL: http://link.springer.com/article/10.1007/BF0055028...
Related URL: http://dx.doi.org/10.1007/BF00550283
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.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Springer. |
| Keywords: | K-Shell Binding Energies |
| ID Code: | 95670 |
| Deposited On: | 20 Nov 2012 04:52 |
| Last Modified: | 20 Nov 2012 04:52 |
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