STRUCTURE, VIBRATIONAL FREQUENCIES, AND STABILITY OF A REACTIVE INTERMEDIATE - FOONO

Published kinetic results for the FNO3 system suggest that some reacti ons of FO2 + NO and FO + NO2 may proceed through an FOONO intermediate . This molecule, an isomer of fluorine nitrate, FONO2, has received no experimental and essentially no theoretical study. The present work e mploys the quadratic configuration interaction method to investigate t he structure, vibrational frequencies, and stability of FOONO. Computa tions at the QCISD(T)/6-311G(3df)//QCISD(T)/6-311G(2d) level of theory lead to Delta H-f,0(0)(FOONO) = 23.5 +/- 4 kcal mol(-1).