ON THE REACTIVITY OF TI-4,F-2) - REACTION OF TI+ WITH OH2((F)

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 als o 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 discu ssion of the two H-2 elimination mechanisms proposed in the literature . The experimentally observed spin-forbidden crossing is given a possi ble explanation. Throughout this work comparison to experimental resul ts in energetics, reaction products, and suggested mechanisms has been central.