Electronic structure of (CS2)2-

Andrei M Sanov, W. Carl Lineberger, Kenneth D. Jordan

Research output: Contribution to journalArticle

34 Citations (Scopus)

Abstract

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-.

Original languageEnglish (US)
Pages (from-to)2509-2511
Number of pages3
JournalJournal of Physical Chemistry A
Volume102
Issue number15
StatePublished - Apr 9 1998
Externally publishedYes

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Dimers
Electronic structure
Anions
dimers
electronic structure
anions
Electrons
electron attachment
Photoelectrons
configurations
electronics
detachment
electron capture
photoelectrons
Ions
Molecules
molecules
ions
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Sanov, A. M., Lineberger, W. C., & Jordan, K. D. (1998). Electronic structure of (CS2)2-. Journal of Physical Chemistry A, 102(15), 2509-2511.

Electronic structure of (CS2)2-. / Sanov, Andrei M; Lineberger, W. Carl; Jordan, Kenneth D.

In: Journal of Physical Chemistry A, Vol. 102, No. 15, 09.04.1998, p. 2509-2511.

Research output: Contribution to journalArticle

Sanov, AM, Lineberger, WC & Jordan, KD 1998, 'Electronic structure of (CS2)2-', Journal of Physical Chemistry A, vol. 102, no. 15, pp. 2509-2511.
Sanov AM, Lineberger WC, Jordan KD. Electronic structure of (CS2)2-. Journal of Physical Chemistry A. 1998 Apr 9;102(15):2509-2511.
Sanov, Andrei M ; Lineberger, W. Carl ; Jordan, Kenneth D. / Electronic structure of (CS2)2-. In: Journal of Physical Chemistry A. 1998 ; Vol. 102, No. 15. pp. 2509-2511.
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