Department of Chemistry, Temple University, Philadelphia, Pennsylvania 19122, USA.
J Chem Phys. 2012 Jan 21;136(3):034110. doi: 10.1063/1.3677273.
We report wavepacket dynamics on a model system with a three-state conical intersection. Quantum wavepacket dynamics using the multiconfigurational time-dependent Hartree method have been carried out for the T ⊗ (e + t(2)) Jahn-Teller problem, using a Jahn-Teller vibronic model Hamiltonian. The effects of the magnitude of the coupling parameters and of the initial position of the wavepacket on the dynamics around the three-state conical intersection have been considered. It was found that the effect of the coupling strength is not dramatic for the population transfer in most cases, but the details of the dynamics and the involvement of the different modes are affected by it.
我们在一个具有三个态的交叉点的模型系统上报告了波包动力学。使用多组态含时哈特ree 方法对 T⊗(e+t(2)) Jahn-Teller 问题进行了量子波包动力学研究，使用 Jahn-Teller 振子模型哈密顿量。考虑了耦合参数的大小和波包初始位置对三态交叉点附近动力学的影响。结果表明，在大多数情况下，耦合强度的影响对种群转移不大，但动力学的细节和不同模式的参与受到它的影响。
