Electronic structure of (CS2)2-

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

doi:10.1021/jp9809639

Electronic structure of (CS₂)₂^-

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

Research output: Contribution to journal › Article › peer-review

38 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 language	English (US)
Pages (from-to)	2509-2511
Number of pages	3
Journal	Journal of Physical Chemistry A
Volume	102
Issue number	15
DOIs	https://doi.org/10.1021/jp9809639
State	Published - Apr 9 1998
Externally published	Yes

ASJC Scopus subject areas

Physical and Theoretical Chemistry

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10.1021/jp9809639

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AU - Jordan, Kenneth D.

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N2 - 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-.

AB - 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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Electronic structure of (CS₂)₂^-

Abstract

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