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

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. 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 Aligning the principal axis of the charged molecule with that of the neutral molecule.