Ab Initio Study of Vibronic and Magnetic 5f-to-5f and Dipole-Allowed 5f-to-6d and Charge-Transfer Transitions in [UX6](n-) (X = Cl, Br; n=1, 2)

Ganguly, G; Ludowieg, HD; Autschbach, J

Autschbach, J (corresponding author), Univ Buffalo State Univ New York, Dept Chem, Buffalo, NY 14260 USA.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2020; 16 (8): 5189

Abstract

The absorption spectra of the octahedral [UX6](n-) (X = Cl, Br; n = 1, 2) complexes in the near-infrared (NIR) and UV-vis spectral regions were studie......

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