Premium
On the theoretical interpretation and calculation of inner‐electron photoemission spectra in atoms and solids
Author(s) -
Beck D. R.,
Nicolaides C. A.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560180835
Subject(s) - excited state , wave function , chemistry , electron , atomic physics , alkali metal , spectral line , electronic structure , interpretation (philosophy) , electronic correlation , halide , simple (philosophy) , physics , computational chemistry , quantum mechanics , inorganic chemistry , philosophy , organic chemistry , epistemology , computer science , programming language
Current work on inner‐electron photoemission in solids yields information on highly excited states which are essentially atomic in nature. Here, we present simple rules which reduce the essential information contained in the many‐body description of the electronic structure to a few notions based mainly on orbital symmetry. These allow the prediction of which correlation effects influence dramatically the excited‐state wavefunctions and related properties of the discrete or the continuous spectrum. Furthermore, we present the results of two solid‐state models developed especially for the accurate calculation of inner‐electron binding energies in certain simple metals and insulators. Results on alkali metals and alkali halides agree well with available experimental values.