Theoretical study on the mechanism of the reaction in gas phase

The reaction of Cr O 2 + ( 2 A 1 / 4 A ″ ) + C 2 H 4 to yield CrO+(2Σg /4Σg) + C2H4O, which is the continued research on the gas-phase reaction of Cr O 2 + with C2H4, has been investigated using density functional theory (DFT) at the UB3LYP/6-311++G(3df, 3pd)//6-311G(2d, p) level. There is different reaction mechanism between the doublet and quartet PESs. A crossing seam between CP1 and CP2 is located. In addition, the crossing caused by SOC is efficient. The conclusion has been proved by the frontier molecular orbital interaction analyses about CP1 and CP2.