Use of Density Functional Based Tight Binding Methods in Vibrational Circular Dichroism,The Journal of Physical Chemistry A

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Use of Density Functional Based Tight Binding Methods in Vibrational Circular Dichroism
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2018-11-19 00:00:00 , DOI: 10.1021/acs.jpca.8b08218
T. Q. Teodoro _{1,

2} , M. A. J. Koenis ₃ , R. Rüger ₄ , S. E. Galembeck ₁ , W. J. Buma ₃ , V. P. Nicu ₅ , L. Visscher ₂

Affiliation

Vibrational circular dichroism (VCD) is a spectroscopic technique used to resolve the absolute configuration of chiral systems. Obtaining a theoretical VCD spectrum requires computing atomic polar and axial tensors on top of the computationally demanding construction of the force constant matrix. In this study we evaluated a VCD model in which all necessary quantities are obtained with density functional based tight binding (DFTB) theory. The analyzed DFTB parametrizations fail at providing accurate vibrational frequencies and electric dipole gradients but yield reasonable normal modes at a fraction of the computational cost of density functional theory (DFT). Thus, by applying DFTB in composite methods along with DFT, we show that it is possible to obtain accurate VCD spectra at a much lower computational demand.

中文翻译：

基于密度泛函的紧束缚方法在振动圆二色性中的应用

振动圆二色性（VCD）是一种用于解决手性系统绝对构型的光谱技术。要获得理论上的VCD光谱，需要在力常数矩阵的计算要求较高的构造之上计算原子的极坐标和轴向张量。在这项研究中，我们评估了一个VCD模型，其中使用基于密度泛函的紧密结合（DFTB）理论获得了所有必需量。所分析的DFTB参数设置无法提供准确的振动频率和电偶极梯度，但以密度泛函理论（DFT）的计算成本的一小部分产生合理的正态模。因此，通过将DFTB与DFT一起应用在复合方法中，我们表明可以在低得多的计算需求下获得准确的VCD光谱。

更新日期：2018-11-19

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