从高度对称到非对称反应的量子与半经典动力学方法

2007 International Conference on Computational Science and its Applications (ICCSA 2007) Pub Date : 2007-08-26 DOI:10.1109/ICCSA.2007.35

N. F. Lago, A. Laganà, F. Huarte-Larrañaga

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引用次数: 1

摘要

基于半经典初始值表示方法的代码的理论和计算机制已被重新审视，以引入处理非对称系统和使用非商业例程的可能性。为了验证代码的有效性，以H + H2原型反应为例，将累积反应概率与量子计算进行了比较。

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Quantum vs Semiclassical Dynamics Approaches from highly symmetric to asymmetric reactions

The theoretical and computational machinery of a code based on the semiclassical initial value representation approach has been revisited to introduce the possibility of dealing with asymmetric systems and using non commercial routines. To validate the code a comparison of the cumulative reaction probability with quantum calculations by considering as a case study the H + H2 prototype reaction has been performed.

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2007 International Conference on Computational Science and its Applications (ICCSA 2007)

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