Semiempirical studies of inner-core energy levels: IX. Esca shifts of silicon atoms in various chemical environments by the scc-mo method |
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| Authors: | ZB Maksić K Rupnik N Mileusnić |
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| Institution: | Organisch-chemisches Institut der Universität Heidelberg, Im Neuenheimer Feld 270, D-69 Heidelberg 1 B.R.D.;Theoretical Chemistry Group, Rudjer Bo?kovi? Institute, Bijeni?ka c. 54, 41001 Zagreb Yugoslavia |
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| Abstract: | The semiempirical self-consistent charge molecular orbital (SCC-MO) method has been applied to a number of representative molecules involving Si atoms in various chemical environments. The calculated point charges were correlated with Si(2p) inner-core energy level shifts by using ground state potential, relaxation potential and transition potential models (GPM, RPM and TPM). The results are in good agreement with experimental data. Various contributions to the relaxation energy are briefly discussed. |
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