【摘 要】
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In this work,a quantum trajectory mean field(QTMF)approach is proposed,which is put forward from the insight that the quantum weak measurement serves as an
【机 构】
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Key Laboratory of Theoretical and Computational Photochemistry Ministry of Education College of Chem
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In this work,a quantum trajectory mean field(QTMF)approach is proposed,which is put forward from the insight that the quantum weak measurement serves as an interaction between the quantum and classical parts in the system.The QTMF scheme is founded on a more physical and simpler treatment without involving artificial surface hopping algorithm.Moreover,it combines the advantages of the Ehrenfest mean-filed theory and the trajectory surface-hopping method.In the coupling region,the QTMF method can keep quantum coherence.While out of the coupling region,the system will collapse to one of a certain pure state.Structures and energies of cyclobutanone have been calculated by the method of CASSCF/6-31+G*.A conical intersection CI(S1/S0)is determined,which plays an important role in the internal conversion process.To test the QTMF method,41 trajectories were prepared,all of them were initially excited to the S1(nπ*)state.The average lifetime of the S1(nπ*)state is 466.1 fs,which was estimated by QTMF method.Furthermore,we found two major reaction channels involved in the photodecomposition: C2 channel(C2H4+ C2H2O)and C3 channel(C3H6 + CO).The final product branching ratio of C2/C3 is about 8.0%.
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