On the unimolecular elimination of gas-phase iodine monobromide following excitation in the visible wavelength region

摘要: Dissociation dynamics of iodine monobromide has been theoretically investigated at numerous excitation wavelengths in the visible wavelength region (450–540 nm) by an accurate time-dependent dynamical simulation technique. The interatomic potential energy curves are derived from ab initio methods which then employed a Landau–Zener treatment to calculate spin-orbit branching ratios two halogen products. extinction coefficients, arbitrary units, for discrete electron transition obtained through numerical algorithm. Based on these elastic scattering calculations, results Br*: Br determined several wavelengths. Also electronic properties evaluated elucidate mechanism chemical system. It is found that can be clarified via model, treats avoided crossing between states given nature and evaluates nonadiabatic effect relevant dissociation IBr molecule.