Molecular vibrations in a gradient extremal path
Molecular vibrations in a gradient extremal path
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梯度极值路径中的分子振动
DOI：
10.1007/bf00526336
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发表时间：
1989
期刊：
影响因子：
--
通讯作者：
P. Barbara
中科院分区：
文献类型：
--
作者：
Norihiro Shida;J. Almlöf;P. Barbara
讨论了用梯度极值路径计算振动态的方法。梯度极值路径由局部准则定义，这导致稳定的解决方案。这与通常难以准确确定的最陡下降路径相比具有某些优势。对于反应路径形式主义适用的情况下，基于梯度极值概念的路径给出的结果与使用传统的最速下降方法获得的结果非常一致。我们提出的算法进行这样的计算，也给出了一些数值结果。
The calculation of vibrational states using a gradient extremal path is discussed. Gradient extremal paths are defined by local criteria, which lead to stable solutions. This has certain advantages in comparison with a steepest-descent path, which is often difficult to determine accurately. For cases where a reaction path formalism is applicable, a path based on the gradient extremal concept gives results in close agreement with those obtained using traditional steepest-descent methods. We present algorithms for carrying out such calculations and also give some numerical results.