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Electronic Excited States of Tetracyanonickelate(II)

Hummel, Patrick and Halpern-Manners, Nicholas W. and Gray, Harry B. (2006) Electronic Excited States of Tetracyanonickelate(II). Inorganic Chemistry, 45 (18). pp. 7397-7400. ISSN 0020-1669. https://resolver.caltech.edu/CaltechAUTHORS:20170425-075608625

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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.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1021/ic060584rDOIArticle
http://pubs.acs.org/doi/abs/10.1021/ic060584rPublisherArticle
ORCID:
AuthorORCID
Gray, Harry B.0000-0002-7937-7876
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.
Funders:
Funding AgencyGrant Number
NSFUNSPECIFIED
Arnold and Mabel Beckman FoundationUNSPECIFIED
Issue or Number:18
Record Number:CaltechAUTHORS:20170425-075608625
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20170425-075608625
Official Citation:Electronic Excited States of Tetracyanonickelate(II) Patrick Hummel, Nicholas W. Halpern-Manners, and Harry B. Gray Inorganic Chemistry 2006 45 (18), 7397-7400 DOI: 10.1021/ic060584r
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:76899
Collection:CaltechAUTHORS
Deposited By: Ruth Sustaita
Deposited On:25 Apr 2017 16:27
Last Modified:22 Nov 2019 09:58

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