论文标题
化学中的原子隧道
Atom-Tunneling in Chemistry
论文作者
论文摘要
越来越多地发现，原子的量子机械隧道在许多化学转化中起着重要作用。在实验上，可以通过低温下的温度独立速率常数或增强的动力学同位素效应来间接检测原子肺泡。相反，使用计算研究可以直接监控隧穿对反应速率的影响。例如，隧道效应改变了反应路径和分支比率，可以在天体化学环境中实现化学反应，这是由于热过渡不可能的，并且会影响生化过程。
Quantum mechanical tunneling of atoms is increasingly found to play an important role in many chemical transformations. Experimentally, atom-tunneling can be indirectly detected by temperature-independent rate constants at low temperature or by enhanced kinetic isotope effects. On the contrary, using computational investigations the influence of tunneling on the reaction rates can directly be monitored. The tunnel effect, for example, changes reaction paths and branching ratios, enables chemical reactions in an astrochemical environment that would be impossible by thermal transition, and influences biochemical processes.
