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Author(s):   Anglada, J.M.; Bofill, J.M.; Olivella, S.; Sole, A.
Title:   Theoretical investigation of the low-lying electronic states of dioxirane: Ring opening to dioxymethane and dissociation into CO2 and H2
Journal:   J. Phys. Chem. A
Volume:   102
Page(s):   3398 - 3406
Year:   1998
Reference type:   Journal article
Squib:   1998ANG/BOF3398-3406

Reaction:   H2CO2CO2 + H2
Reaction order:   1
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Comments:   The low-lying electronic states of dioxirane, their ring opening to dioxymethane, and the dissociation of dioxymethane into CO2 and H2 have been investigated by means of CASSCF and MRD-CI+Q quantum chemistry calculations.

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