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The photochromic ring-opening reaction of spiropyran(SP) has been investigated by a realistic semiclassical dynamics simulation,accompanied by SA3-CASSCF(12 10)/MS-CASPT2 potential energy curves(PECs) of S0–S2.The main simulation results show the dominate pathway corresponds to the ringopening process of trans-SP to form the most stable merocyanine(MC) product.These findings provide more important complementarity for interpreting experimental observations.
The photochromic ring-opening reaction of spiropyran (SP) has been investigated by a realistic semiclassical dynamics simulation, accompanied by SA3-CASSCF (1210) / MS-CASPT2 potential energy curves (PECs) of S0- the dominate pathway corresponds to the ringopening process of trans-SP to form the most stable merocyanine (MC) product. These findings provide more important complementarity for interpreting experimental observations.