A new semiclassical initial value method for Franck-Condon spectra
A new semiclassical initial value method for Franck-Condon spectra
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Franck-Condon谱的一种新的半经典初值方法
DOI：
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发表时间：
1996
期刊：
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通讯作者：
D. Manolopoulos
中科院分区：
文献类型：
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作者：
Andrew R. Walton;D. Manolopoulos
本文导出了一种新的计算束缚-束缚Franck-Condon谱的半经典初值方法。该方法结合了冻结高斯近似的赫尔曼和Kluk与细胞动力学算法的海勒，利用这两种方法的最佳功能。特别是，它是免疫的问题与混乱的轨迹，遇到的赫尔曼-克鲁克方法和焦散奇异性，可以遇到的细胞动力学方法相关的问题。一些模型的二维和三维束缚态问题的应用实例表明，新的方法是准确和有效的，而且，所需的努力，计算一个绑定绑定的Franck-Condon光谱半经典不会出现显着增加的问题的维数。
A new semiclassical initial value method is derived for the calculation of bound-bound Franck-Condon spectra. The method combines the frozen Gaussian approximation of Herman and Kluk with the cellular dynamics algorithm of Heller, taking advantage of the best features of both approaches. In particular, it is immune to both the problems associated with chaotic trajectories that are encountered in the Herman-Kluk method and the problems associated with caustic singularities that can be encountered in the cellular dynamics method. Example applications to some model two- and three-dimensional bound state problems show that the new method is both accurate and efficient, and moreover that the effort that is required to calculate a bound-bound Franck-Condon spectrum semiclassically does not appear to increase significantly with the dimensionality of the problem.