Low-energy-electron induced permanently reactive CO 2 molecules

Ab initio quantum chemical studies show that a very weak molecular complexation of CO 2 with a dipolar molecule is able to suppress the autoionization of the electron from its transient negative ion states. Since the autoionization is suppressed, the transient negative ion can efficiently relax its...

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Veröffentlicht in:Physical chemistry chemical physics : PCCP 2014, Vol.16 (33), p.17408-17411
Hauptverfasser: Davis, Daly, Sajeev, Y.
Format: Artikel
Sprache:eng
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Zusammenfassung:Ab initio quantum chemical studies show that a very weak molecular complexation of CO 2 with a dipolar molecule is able to suppress the autoionization of the electron from its transient negative ion states. Since the autoionization is suppressed, the transient negative ion can efficiently relax its geometry to form the reductively activated CO 2 moiety. Unlike the reductively activated isolated CO 2 molecules, which are deactivated immediately due to their thermodynamic metastability, the reductively activated CO 2 moieties of the weak molecular complexes are infinitely long-lived and, hence, permanently reactive.
ISSN:1463-9076
1463-9084
DOI:10.1039/C4CP02701A