The ezSpectra suite: An easy-to-use toolkit for spectroscopy modeling
The ezSpectra suite: An easy-to-use toolkit for spectroscopy modeling
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DOI：
10.1002/wcms.1546
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发表时间：
2021-05-31
影响因子：
11.4
通讯作者：
Krylov, Anna I.
中科院分区：
文献类型：
--
作者：
Gozem, Samer;Krylov, Anna I.
分子的光谱编码了有关其结构和电子特性的信息。它是一种独特的指纹，可作为分子的标识。量子化学计算为解释光谱提供了关键要素，但对光谱的建模很少就此结束；它需要额外的步骤，这些步骤涉及对电子和核自由度的综合处理，并考虑实验装置的具体情况（光能、偏振、分子取向的平均、温度等）。这篇软件聚焦文章介绍了ezSpectra套件，该套件目前包含两个独立的开源代码：ezFCF和ezDyson。ezFCF在双谐近似下计算弗兰克 - 康登因子，该因子产生多原子分子的振动级数。ezDyson使用由量子化学程序计算的戴森轨道来计算光剥离/光电离过程的绝对截面和光电子角分布。
本文分类如下：
电子结构理论>从头算电子结构方法
理论与物理化学>光谱学
软件>模拟方法
A molecule's spectrum encodes information about its structure and electronic properties. It is a unique fingerprint that can serve as a molecular ID. Quantum chemistry calculations provide key ingredients for interpreting spectra, but modeling the spectra rarely ends there; it requires additional steps that entail combined treatments of electronic and nuclear degrees of freedom and account for specifics of the experimental setup (light energy, polarization, averaging over molecular orientations, temperature, etc.). This Software Focus article describes the ezSpectra suite, which currently comprises two stand-alone open-source codes: ezFCF and ezDyson. ezFCF calculates Franck-Condon factors, which yield vibrational progressions for polyatomic molecules, within the double-harmonic approximation. ezDyson calculates absolute cross-sections for photodetachment/photoionization processes and photoelectron angular distributions using Dyson orbitals computed by a quantum chemistry program.This article is categorized under:Electronic Structure Theory > Ab Initio Electronic Structure MethodsTheoretical and Physical Chemistry > SpectroscopySoftware > Simulation Methods