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Nonadiabatic dynamics simulations at the SA-CASSCF level were performed for hypoxanthine and allopurinol in order to obtain deep insight into the lifetime of the optically bright S1(1ππ*) excited state and the relevant decay mechanisms.Supporting calculations on their ground-state (S0) equilibrium structures and minima on the crossing seams were carried out at the MR-CIS and CASSCF levels.