Vibronic relaxation energies of acene-related molecules upon excitation or ionization†,Physical Chemistry Chemical Physics

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Vibronic relaxation energies of acene-related molecules upon excitation or ionization†
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2018-04-19 00:00:00 , DOI: 10.1039/c8cp01562g
Marcin Andrzejak _{1,

2,

3,

4,

5} , Piotr Petelenz _{1,

2,

3,

4,

5}

Affiliation

With the perspective of future vibronic studies, ab initio calculations of the energies of vibrational relaxation that follows the processes of singlet or triplet excitation, and positive or negative ionization, are reported for four series of compounds of potential interest in the context of photovoltaic applications, notably those rooted in singlet exciton fission. The commonly used method of evaluating the energy of vibrational relaxation following ionization of an excited molecule is examined and found to be dubious, especially when used within approaches based on the concept of an effective progression-forming mode. In this regard, methodological consistency in computing the relaxation energies and Franck–Condon parameters for different excitation processes is found to be of paramount importance. The presented results respond to the existing demand for vibronic coupling constants relevant to singlet fission.

中文翻译：

并苯相关分子在激发或电离时的振动弛豫能†

从未来振动学的角度出发，从头开始据报道，在光伏应用中，四类潜在感兴趣的化合物，特别是根植于单重态激子裂变的化合物，计算出了单重态或三重态激发以及正电离或负电离过程之后的振动弛豫能量的计算方法。检查并评估了常用的评估受激分子电离后的振动弛豫能量的方法，该方法是可疑的，尤其是在基于有效渐进形成模式的概念的方法中使用时。在这方面，发现对于不同的激发过程，计算弛豫能量和弗兰克-康登参数的方法学一致性至关重要。

更新日期：2018-04-19

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