势能面
化学
波包
从头算
自由度(物理和化学)
激发态
量子
量子动力学
势能
放松(心理学)
戒指(化学)
表面跳跃
化学物理
光化学
分子物理学
分子动力学
计算化学
原子物理学
量子力学
物理
有机化学
心理学
社会心理学
作者
Schönborn Jb,Jan Sielk,Bernd Hartke
摘要
We have assembled a global CASSCF potential energy surface for the excited 2A state of the cyclohexadiene -hexatriene system, in two degrees of freedom, with full relaxation in all other degrees of freedom. Quantum wavepacket dynamics on this surface yields simple interpretations of recent experimental data on the ultrafast photochemical ring-opening of cyclohexadiene as well as predictions on preferred product configurations. The feasibility of this system as a model for fulgide molecular switches is discussed.
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