The effect of various reaction schemes used to convert total reaction enthalpies obtained via ab initio methods into enthalpies of formation has been studied employing a new optimization technique. The reaction schemes, conventional, isostoichiometric, and isodesmic have been defined and generated for 47 species for which highly accurate experimental enthalpies of formation in addition to total...

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is not favorable (AH = + 3 1.5 kcal). Our conclusion is that an important catalytic site involves two adjacent surface dioxo units (the dual dioxo site), with each dioxo site extracting one H in a sequence of steps. The required dual dioxo site exists on the (010) surface of MOO, but does not exist on the other low index surfaces. This mechanism is supported by atmospheric pressure experimental...

Recent reviews on the thermochemistry of organic radicals in the gas phase,'*2 have pointed out the necessity of a reassessment of the heat of formation of the hydroxycarbonyl radical and the corresponding bond-dissociation energy Ed in formic acid. Based on a re-evaluation of the early work of Back and S e h ~ n , ~ McMillen and Golden,' have recommended A,H('CO,H) = -209.2 kJ mol-'; however, ...

Recent high angular resolution ALMA observations have revealed numerous gaps in protoplanetary disks. A popular interpretation has been that planets open them. Most previous investigations of planet gap-opening concentrated on viscous Here, we carry out 2D (axisymmetric) global simulations gap opening by a wind-launching non-ideal MHD disk with consistent thermochemistry. We find strong concent...