Algorithms for computing Franck-Condon overlap integrals

Ruhoff PT.; Ratner MA.

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Algorithms for computing Franck-Condon overlap integrals

机译：计算Franck-Condon重叠积分的算法

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In a previous article [Chem. Phys. 1994, 186, 355-374], Ruhoff derived a set of recursion relations for calculating multidimensional Franck-Condon overlap integrals within the harmonic approximation, taking into account the Duschinsky mixing effect. We show here how these relations can be implemented in a computationally efficient manner. (C) 2000 John Wiley & Sons, Inc. [References: 25]

机译：在上一篇文章[化学。物理。 1994年，186,355-374]，Ruhoff衍生出一组递归关系，用于计算谐波近似内的多维Franck-Condon重叠积分，考虑到Duschinsky混合效果。我们在此显示这些关系如何以计算上有效的方式实现。（c）2000 John Wiley＆Sons，Inc。[参考文献：25]

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《International Journal of Quantum Chemistry》 |2000年第1期|共10页
作者
Ruhoff PT.; Ratner MA.;
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Univ So Denmark Maersk McKinney Moller Inst Prod Technol Campusvej 55 DK-5230 Odense M Denmark.;

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原文格式 PDF
正文语种 eng
中图分类结构化学;
关键词
Franck-condon factors; Absorption spectra; Electronic spectra; Vibrational overlap; Intermediate neglect; Differential overlap; Transitions;

机译：Franck-Condon因子;吸收光谱;电子谱;振动重叠;中间忽视;差异重叠;过渡;

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1. Algorithms for computing Franck-Condon overlap integrals [J] . Ruhoff PT., Ratner MA. International Journal of Quantum Chemistry . 2000,第1期

机译：计算Franck-Condon重叠积分的算法
2. Computationally efficient recurrence relations for one-dimensional Franck-Condon overlap integrals [J] . Schmidt P.P. Molecular physics . 2010,第11期

机译：一维Franck-Condon重叠积分的计算有效递归关系
3. Analytic and Algebraic Evaluation of Franck-Condon Overlap Integrals [J] . F. Iachello, M. Ibrahim The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 1998,第45a48期

机译：Franck-Condon重叠积分的解析和代数评估
4. Calculation of resonance Raman excitation profiles, and multi-dimensional franck-condon integrals [C] . M. Dehestani, R. Islampour, S. H. Lin International Conference on Raman Spectroscopy . 2000

机译：谐振拉曼激励谱的计算，多维Franck-Condon积分
5. Factored Evolutionary Algorithms: Cooperative Coevolutionary Optimization with Overlap [D] . Strasser, Shane Tyler. 2017

机译：分解式进化算法：具有重叠的协作式协同进化优化
6. Optimizing airway wall segmentation and quantification by reducing the influence of adjacent vessels and intravascular contrast material with a modified integral-based algorithm in quantitative computed tomography [O] . Philip Konietzke, Oliver Weinheimer, Willi L. Wagner, 2020

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7. Full dimensional Franck-Condon factors for the acetylene [~ over A] [superscript 1]A[subscript u] — [~ over X] [superscript 1Σ[+ over g] transition. II. Vibrational overlap factors for levels involving excitation in ungerade modes [O] . Baraban, Joshua H., Field, Robert W., Park, Barratt 2014

机译：乙炔[〜over a] [上标1] a [下标u] - [〜over X] [上标1Σ[+ over g]跃迁的全维Franck-Condon因子。 II。在ungerade模式下涉及激励的水平的振动重叠因子
8. Algorithms for Computing Overlap of Circles on Rectangles, Lines, and Circles [R] . Dorsett, J. O. F. 1964

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Algorithms for computing Franck-Condon overlap integrals

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