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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Energy Selection in Nonadiabatic Transitions
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Energy Selection in Nonadiabatic Transitions

机译：非等效转型中的能量选择

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In this work we investigate whether and how a molecule undergoing a nonadiabatic transition can show different energy mean values and distributions in the two electronic states that are populated. We analyze three models, of which models I and II mimick the limiting cases of almost adiabatic and almost diabatic regimes, respectively, and are solvable by first-order perturbation theory. Model III represents realistically the photodissociation of a diatomic molecule and is treated numerically. The three models provide a consistent picture of the energy selection effect. For a typical avoided crossing, the wavepacket component that undegoes the transition between the two adiabatic states has a larger mean value of energy than the other component, both for upward and for downward transitions. The analysis of model II shows that the Landau–Zener rule can be deduced in a fully quantum mechanical way. We believe that the energy selection effect can be observed experimentally in the photodissociation of diatomic molecules. The effect should be particularly relevant for wavepackets endowed with a broad energy spectrum, as the result of excitation with ultrashort light pulses.
机译：在这项工作中，我们调查遭受非抗原过渡的分子是否可以显示出填充的两种电子国家中的不同能量平均值和分布。我们分析了三种型号，其中模型I和II分别模仿几乎绝热和几乎糖苷制度的限制案例，并通过一阶扰动理论来解决。 III模型III设计地是硅藻分子的光解码，并在数值上进行处理。这三种模型提供了能量选择效果的一致图。对于典型的避免交叉来说，解开两种绝热状态之间的过渡的波波糊组件具有比其他组件更大的能量的平均值，无论是向上和向下的过渡。模型II分析表明，Landau-Zener规则可以以完全量的机械方式推导。我们认为可以在基亚麦分子的光度解剖中实验观察能量选择效果。由于具有超短脉冲的激发的结果，效果应特别相关，对于赋予广泛的能谱而赋予了广泛的能谱。

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