The dissociation curves of the photolysis of the isocyanic acid $HNCO\xrightarrow{{hv}}HN + CO$ corresponding to the ground state (S0) the first triplet excited state (T1) and the first singlet excited state (S1) have...The dissociation curves of the photolysis of the isocyanic acid $HNCO\xrightarrow{{hv}}HN + CO$ corresponding to the ground state (S0) the first triplet excited state (T1) and the first singlet excited state (S1) have been studied respectively at the UHF/6-311G** and CIS/6-311G** levels usingab initio method. The energy surface crossing points, S1/T1, T1/S0 and S1/S0, have been found and the characteristics of the energy minimum crossing point were given, based on which, the changes of the crossing points’ geometries along the lower electronic energy surface and its end-result have been located according to the steepest descent principle. The computational result indicates that the photolysis of the isocyanic acid $HNCO\xrightarrow{{hv}}HN + CO$ has three competitive reaction channels ((A)—(C)), and from the kinetic piont of view, channel (A) is the most advantageous.展开更多
基金the National Natural Science Foundation of China (Grant No. 29713007).
文摘The dissociation curves of the photolysis of the isocyanic acid $HNCO\xrightarrow{{hv}}HN + CO$ corresponding to the ground state (S0) the first triplet excited state (T1) and the first singlet excited state (S1) have been studied respectively at the UHF/6-311G** and CIS/6-311G** levels usingab initio method. The energy surface crossing points, S1/T1, T1/S0 and S1/S0, have been found and the characteristics of the energy minimum crossing point were given, based on which, the changes of the crossing points’ geometries along the lower electronic energy surface and its end-result have been located according to the steepest descent principle. The computational result indicates that the photolysis of the isocyanic acid $HNCO\xrightarrow{{hv}}HN + CO$ has three competitive reaction channels ((A)—(C)), and from the kinetic piont of view, channel (A) is the most advantageous.
