Journal
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Volume 106, Issue 7, Pages 1499-1507Publisher
WILEY-BLACKWELL
DOI: 10.1002/qua.20925
Keywords
atomic shell structure; shell occupation; electron localizability indicator
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The electron localizability indicator in momentum space is proposed as a functional of the same-spin momentum pair density. This functional yields a discrete distribution of values, which are proportional to the charge needed to form a fixed very small fraction of a same-spin electron pair. It resolves all atomic shells for the examined atoms (Li-Kr) with reasonable occupation numbers, especially in the valence region.
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