Development of a MATLAB Algorithm for Calculating Reorganization Energy Utilizing Rectilinear Normal Mode Displacements: Investigation of the Effect of Substituents on Electron and Hole Reorganization Energies of Styryl‐Capped Silicon Quantum Dots,Bulletin of the Korean Chemical Society

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Development of a MATLAB Algorithm for Calculating Reorganization Energy Utilizing Rectilinear Normal Mode Displacements: Investigation of the Effect of Substituents on Electron and Hole Reorganization Energies of Styryl‐Capped Silicon Quantum Dots
Bulletin of the Korean Chemical Society ( IF 2.3 ) Pub Date : 2021-01-09 , DOI: 10.1002/bkcs.12216
Young‐Hwa Choi ₁ , Hyeok Yun ₁ , Hyun‐Dam Jeong ₁

Affiliation

We developed a MATLAB algorithm to calculate reorganization energy utilizing rectilinear normal mode displacements. Normal mode‐projected rectilinear displacements and the corresponding angular frequencies, required for evaluating charge transfer reorganization energy within the harmonic oscillator approximation, were obtained from Cartesian coordinates and Cartesian force constant matrices determined with respect to the principal axes. To verify the algorithm developed with MATLAB, we compared the computed charge transfer reorganization energies to those evaluated by the DUSHIN program, and there was no substantial difference, indicating that our algorithm guarantees the numerical accuracy of the calculations. This algorithm was applied to design silicon quantum dots (Si QDs) with low reorganization energies for charge transfer.

中文翻译：

利用直线法向模式位移计算重组能量的MATLAB算法的开发：取代基对苯乙烯基封端的硅量子点的电子和空穴重组能的影响的研究

我们开发了一种MATLAB算法，以利用直线法向模式位移来计算重组能量。法线模式投影的直线位移和相应的角频率，是在笛卡尔坐标系和笛卡尔力常数矩阵（相对于主轴）确定的基础上，估计谐波谐振器近似值内的电荷转移重组能量所需的角频率。为了验证使用MATLAB开发的算法，我们将计算出的电荷转移重组能量与DUSHIN程序评估的能量进行了比较，没有实质性差异，这表明我们的算法保证了计算的数值准确性。该算法被应用于设计具有低重组能量的硅量子点（Si QDs）进行电荷转移。

更新日期：2021-03-18

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