The Scientific World Journal

Research Article

Prediction of Tetraoxygen Reaction Mechanism with Sulfur Atom on the Singlet Potential Energy Surface

Table 1

The total energies (in Hartree) and relative energies (in parentheses and kcal/mol) of the reactants, products, and intermediates in the 1S+1O4 reaction on the singlet PES.
SpeciesB3LYPCCSD
1O4−300.6780−300.1169
1S+1O4−698.7512 (0.000)−697.7038 (0.000)
3S+1O4−698.8125 (−38.466)−697.7576 (−33.760)
IN1−698.9258 (−109.524)−697.8998 (−122.962)
IN2−698.8887 (−86.279)−697.8493 (−91.305)
IN3−698.9700 (−137.288)−697.9428 (−149.967)
IN4−699.0211 (−169.363)−698.0045 (−188.706)
TS1−698.8693 (−74.095)−697.8344 (−81.980)
TS2−698.8327 (−51.124)−697.7908 (−54.616)
TS3−698.8711 (−75.231)−697.8172 (−71.159)
TS4−698.9510 (−125.396)−697.9046 (−125.983)
TS5−698.9676 (−135.760)−697.9385 (−147.258)
TS6−699.0077 (−160.916)−697.9687 (−166.210)
OOSOO−698.8598 (−68.119)−697.7884 (−53.090)
SO2+O2 (1 )−699.0234 (−170.792)−698.0023 (−187.280)
SO4 ( )−699.0489 (−186.769)−698.0316 (−205.672)
SO4 ( )−699.0127 (−164.089)−697.9665 (−164.835)