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Electronic structure of (CS<inf>2</inf>)<inf>2</inf><sup>-</sup>

Sanov, A and Lineberger, WC and Jordan, KD (1998) Electronic structure of (CS<inf>2</inf>)<inf>2</inf><sup>-</sup>. Journal of Physical Chemistry A, 102 (15). 2509 - 2511. ISSN 1089-5639

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We investigate theoretically the electronic structure of (CS2)2-. Five different low-lying forms of the anion are identified. These include the ion-molecule complex and a covalently bonded dimer anion, both of which have electronic configurations consistent with electron attachment to the LUMO of the van der Waals dimer. The other species, including the most stable form of the anion, all have cyclic structures and can be viewed as arising from electron capture by cyclic covalently bonded neutral dimers, with electronic configurations doubly excited with respect to the van der Waals dimer. Vertical detachment energies are calculated for the various anions and lead us to reassign the features in the observed photoelectron spectra of (CS2)2-.


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Item Type: Article
Status: Published
CreatorsEmailPitt UsernameORCID
Sanov, A
Lineberger, WC
Jordan, KDjordan@pitt.eduJORDAN
Date: 9 April 1998
Date Type: Publication
Journal or Publication Title: Journal of Physical Chemistry A
Volume: 102
Number: 15
Page Range: 2509 - 2511
DOI or Unique Handle: 10.1021/jp9809639
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 1089-5639
Date Deposited: 28 Mar 2013 16:23
Last Modified: 22 Jun 2021 12:55


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