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Author(s):   Wei, W.M.; Tan, W.; Zheng, R.H.; He, T.J.; Chen, D.M.; Liu, F.C.
Title:   Ab initio studies of isomerization and dissociation reactions of peroxyacetyl nitrate (PAN)
Journal:   Chem. Phys.
Volume:   312
Page(s):   241 - 259
Year:   2005
Reference type:   Journal article
Squib:   2005WEI/TAN241-259

Reaction:   CH3C(O)OONO2CO2 + ·CH3 + NO3
Reaction order:   1
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Comments:   The complex potential energy surface for the unimolecular isomerization and decomposition of peroxyacetyl nitrate is probed theoretically at the G2MP2//B3LYP/6-311G(2d,2p) level of theory. The geometries and relative energies for various stationary points are determined. Based on the calculated G2MP2 potential energy surface, the possible unimolecular decomposition mechanism is proposed. CBS-Q and CBS-QB3 methods confirm the channels.

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