화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.102, No.1, 293-300, 1998
On the reactivity of Ti+(F-4,F-2). Reaction of Ti+ with OH2
The reaction of Ti+(F-4,F-2) + OH2 has been studied in detail for both doublet and quartet spin states. The only exothermic products are TiO+((2) Delta) and H-2; formation of several endothermic products is also examined. An in-depth analysis of the reaction paths leading to each of the observed products is given, including various singlet, triplet, and quartet minima, several important transition states, and a discussion of the two H-2 elimination mechanisms proposed in the literature. The experimentally observed spin-forbidden crossing is given a possible explanation. Throughout this work comparison to experimental results in energetics, reaction products, and suggested mechanisms has been central.