Electronic structure of (CS2)2-

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

Research output: Contribution to journalArticle

34 Scopus citations

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
DOIs
StatePublished - Apr 9 1998

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'Electronic structure of (CS<sub>2</sub>)<sub>2</sub><sup>-</sup>'. Together they form a unique fingerprint.

  • Cite this