Department of Chemistry and K. S. Pitzer Center for Theoretical Chemistry, University of California and Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720-1460, USA.
J Chem Phys. 2012 Jun 7;136(21):210901. doi: 10.1063/1.4727849.
Some coherence effects in chemical dynamics are described correctly by classical mechanics, while others only appear in a quantum treatment--and when these are observed experimentally it is not always immediately obvious whether their origin is classical or quantum. Semiclassical theory provides a systematic way of adding quantum coherence to classical molecular dynamics and thus provides a useful way to distinguish between classical and quantum coherence. Several examples are discussed which illustrate both cases. Particularly interesting is the situation with electronically non-adiabatic processes, where sometimes whether the coherence effects are classical or quantum depends on what specific aspects of the process are observed.
一些化学动力学中的相干效应可以用经典力学正确描述，而另一些则仅在量子处理中出现——当这些效应在实验中被观察到时，其起源是经典的还是量子的并不总是一目了然。半经典理论为在经典分子动力学中添加量子相干性提供了一种系统的方法，因此为区分经典和量子相干性提供了一种有用的方法。讨论了几个例子，这些例子说明了这两种情况。特别有趣的是电子非绝热过程的情况，在这种情况下，相干效应是经典的还是量子的取决于所观察到的过程的具体方面。
