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Time-Dependent Density Functional Theory Study of Fe 2 (CO) 9 Low-Lying Electronic Excited States

✍ Scribed by Bertini, Luca; Greco, Claudio; De Gioia, Luca; Fantucci, Piercarlo


Book ID
126072203
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
372 KB
Volume
110
Category
Article
ISSN
1089-5639

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## Abstract A large number of scalar as well as spinor excited states of OsO~4~, in the experimentally accessible energy range of 3–11 eV, have been captured by time‐dependent relativistic density functional linear response theory based on an exact two‐component Hamiltonian resulting from the symme