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Theoretical study of the electronic structures and absorption spectra of tetracyanoplatinate(2-) and dithallium tetracyanoplatinate(2-) based on density functional theory including relativistic effects

✍ Scribed by Ziegler, Tom; Nagle, Jeffrey K.; Snijders, Jaap G.; Baerends, Evert J.


Book ID
125950749
Publisher
American Chemical Society
Year
1989
Tongue
English
Weight
633 KB
Volume
111
Category
Article
ISSN
0002-7863

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## Abstract The geometries of [Au(tpy)Cl]^2+^ (tpy = 2,2β€²:6β€²,2″‐terpyridine) and its derivatives (**1**–**4**) were optimized using relativistic density functional theory (DFT) at both scalar and two‐component spin orbit coupling (SOC) level of theory via zero order regular approximation (ZORA). Th