| 报告题目 | Is there a quantum transition-state theory? |
| 报告人 | Prof. Stuart C. Althorpe |
| 报告人单位 | 英国剑桥大学化学系 |
| 报告时间 | 2014-10-30 |
| 报告地点 | 中国科学技术大学原计算中心三楼会议室 |
| 主办单位 | 合肥微尺度物质科学国家实验室 |
| 报告介绍 | Abstract:
Transition-state theory (TST) plays a central role in chemistry. It is a classical theory that states that the rate of a direct reaction can be pproximated by the instantaneous flux through a dividing surface. This leads to the familiar picture of a reaction rate being dominated by a free-energy bottleneck which gives rise to an Arrhenius temperature-dependence. Various attempts have been made to incorporate quantum effects into TST, most famously the Wigner-Eyring expression (taught to generations of undergraduates). However, quantum rate-theory has seemed to show that a complete quantum generalization of transition-state theory is impossible. In this talk we will show that a true quantum generalization of transition-state theory does exist, [1] that it appears to be unique, and that it is identical to a very practical rate-expression which was previously obtained heuristically.
[1] Hele, T. J. H. and Althorpe, S. C., J. Chem. Phys. 2013, 138, 084108; 2013, 139, 084115; 2013, 139, 084116" |
