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On Closed‐Shell Interactions, Polar Covalences, d Shell Holes, and Direct Images of Orbitals: The Case of Cuprite
Author(s) -
Wang ShuGuang,
Schwarz W. H. Eugen
Publication year - 2000
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/(sici)1521-3773(20000515)39:10<1757::aid-anie1757>3.0.co;2-i
Subject(s) - atomic orbital , polar , electron , open shell , electron shell , physics , atomic physics , molecular physics , shell (structure) , molecular orbital , chemistry , condensed matter physics , quantum mechanics , materials science , molecule , ion , ionization , composite material
“Observation of d orbital holes.” “Electrons seen in orbit.” These headlines were for two articles in Nature on the electronic structure of Cu 2 O. The stirring statements on X‐ray electron‐density determinations, on bonds, and on the existence and shape of orbitals are challenged herein with respect to six points, on the basis of the relevant literature and of quantum chemical calculations. The picture shows a core argument for a p orbital: Upon simplification and abstraction (left: electron density map; center: polar graph; right: “textbook” style) some overlap possibilities disappear.