Kinetics Database Logo

Kinetics Database Resources

Simple Reaction Search

Search Reaction Database

Search Bibliographic Database

Set Unit Preferences


Rate Our Products and Services


Other Databases

NIST Standard Reference Data Program

NIST Chemistry Web Book

NDRL-NIST Solution Kinetics Database

NIST Computational Chemistry Comparison and Benchmark Database

The NIST Reference on Constants, Units, and Uncertainty


Administrative Links

NIST home page

MML home page

Chemical and Biochemical Reference Data Division

MML home page

Chemical and Biochemical Reference Data Division

  NIST Logo Home
©NIST, 2013
Accessibility information
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.

View full bibliographic record.