反应散射的量子波包计算

V. Mohan, N. Sathyamurthy
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引用次数: 58

摘要

在过去的几年里,人们对反应散射的时间依赖量子力学方法重新产生了兴趣。在原子-硅藻交换反应、碰撞诱导解离和相关过程中,数值求解随时间变化的Schrödinger方程的许多瓶颈已经消除,结果它已成为一种可行的替代方法(有时是优选的),而不是随时间变化的途径。我们似乎正处于研究三维原子-硅藻碰撞的时间依赖方法的门槛。不同的计算方法,使这成为可能,并创造了这样一个兴趣的应用程序在这里进行了回顾。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Quantal wavepacket calculations of reactive scattering

There has been a renewed interest in the time-dependent quantum mechanical approach to reactive scattering in the last few years. Many of the bottlenecks in numerically solving the time-dependent Schrödinger equation for atom-diatom exchange reactions, collision-induced dissociation and related processes have been removed with the result that it has become a viable alternative (and sometimes preferable) to the time-independent route. We seem to be at the threshold of studying three dimensional atom-diatom collisions the time-dependent way. The different computational methods that have made this possible and the applications that have created such an interest are reviewed here.

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