基于时间依赖密度泛函的紧束缚振动分辨紫外可见光谱
Vibrationally resolved UV/Vis spectroscopy with time-dependent density functional based tight binding
摘要：
本文提出了一种基于含时密度泛函的紧束缚（TD-DFTB）方法，该方法考虑了绝热Hessian-Franck-Condon（AH）对原子核振动的激发|核波函数的调和近似FC）方法。本文首先从TD-DFTB的角度对振动分辨紫外/可见光谱的理论进行了综述。该方法是基准对时间相关的密度泛函理论（TD-DFT）计算强偶极允许激发在各种芳香族和极性分子。利用Elstner群的3 ob：freq参数集，与用局部泛函的TD-DFT计算结果吻合得很好。
英文摘要：
We report a time-dependent density functional based tight-binding (TD-DFTB) scheme for the calculation of UV/Vis spectra, explicitly taking into account the excitation of nuclear vibrations via the adiabatic Hessian Franck-Condon (AH|FC) method with a harmonic approximation for the nuclear wavefunction. The theory of vibrationally resolved UV/Vis spectroscopy is first summarized from the viewpoint of TD-DFTB. The method is benchmarked against time-dependent density functional theory (TD-DFT) calculations for strongly dipole allowed excitations in various aromatic and polar molecules. Using the recent 3ob:freq parameter set of Elstner's group, very good agreement with TD-DFT calculations using local functionals was achieved.
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