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Published September 4, 2006 | public
Journal Article

Electronic Excited States of Tetracyanonickelate(II)

Abstract

We revisit the assignment of the absorption spectrum of tetracyanonickelate(II) by calculating energies of excitations with time-dependent density functional theory. Our results give strong evidence that the original assignment of the spectrum is only partially correct. We thus propose an alternative assignment consistent with our theoretical calculations and all available experimental evidence. In particular, we reassign the bands at 22 400 and 32 300 cm-1 to the ^1A_(1g) → ^3A_(2g) (b_(2g) → b_(1g)) and ^1A_(1g) → ^1A_(2g) (b_(2g) → b_(1g)) excitations.

Additional Information

© 2006 American Chemical Society. Received 6 April 2006. Published online 10 August 2006. Published in print 1 September 2006. This work was supported by the NSF and the Arnold and Mabel Beckman Foundation.

Additional details

Created:
August 19, 2023
Modified:
October 25, 2023