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Semiempirical Studies of Inner-Core Energy Levels. Part 7. ESCA Shifts of Germanium in Molecular Systems

Z. B. Maksić ; Organisch-Chemisches Institut der Universitat, Im Neuenheimer Feld 270, D-69 Heidelberg 1, BR Deutschland
K. Rupnik ; Theoretical Chemistry Group, »Ruder Boskovic« Institute, 41001 Zagreb, Yugoslavia

Sažetak

Shifts of the 3p213 ene;.·gy levels of germanium in different
chemical moieties were studied by using the semiempirical SCC-MO
method. The calculations were performed within the framework of
the electrostatic potential method in the point-charge approximation.
Relaxation energies were explicitly taken into account by
employing the equivalent core and transition potential methods. It
was found out that the relaxation energy plays a decisive role in
determining shifts along the series GeH4--+ Ge(CHak The results
obtained by the equivalent core and transition potential methods
are similar being in the same time in good agreement with experiment.
Performance of various semiempirical schemes in evaluating
ESCA shifts is briefly discussed.

Ključne riječi

Hrčak ID:

194529

URI

https://hrcak.srce.hr/194529

Datum izdavanja:

15.11.1980.

Posjeta: 421 *