Statistical simulation of IF angle and angle-velocity distributions from the crossed beam reaction F+I2→IF+I

摘要: Abstract The angular distributions and angle—velocity for the IF product molecule from reaction F+I 2 →IF+I have been computed conditions of study by Firth et al. (1988, 1989): crossed molecular beams at relative kinetic energy approximately 40 kJ mol −1 . RRKM-SA program called UNIMOL is used to statistically simulate experiment with all its details. Good agreement found both types distributions, using vibrational quantization in simulation. This probably first accurate calculation an distribution a crossed-beam experiment. All essential features can be explained assuming [IFI*] collision intermediate long-lived complex, cross section 30 A average fraction final translational f t 30%, while most energy, 40%, ends up vibration. main parameter influencing results rotational temperature T rot iodine molecule, which not accurately known best fit =15 K. There is, present state experiments, no need assume that comprised two different channels: one direct short-lived long-lived, as done other studies. will fully treated forthcoming publication applying same model vibrationally rotationally resolved results. It argued old standard procedures transform interpret beam data should used, since they may give rise erroneous conclusions due non-inclusion momenta couplings.