Supplementary spectral data for article 'Beyond Idealized PAHs: Infrared Signatures of Carbon-Chain Defects from Shock Synthesis'

This ZIP archive contains the infrared spectral data for all defective polycyclic aromatic hydrocarbon (PAH) molecules presented in the accompanying paper. These molecules include low-temperature condensed precursors as well as products after high-temperature shock processing. For each structure, harmonic spectra are provided for three charge states: neutral, anion, and cation. The spectral data were computed using density functional theory (DFT) at the B3LYP/4-31G level, and the molecular geometries were derived from two-stage reactive molecular dynamics simulations. ---------------------------Citation---------------------------If you use this dataset or the associated code in your research, please cite the following article:Beyond Idealized PAHs: Infrared Signatures of Carbon-Chain Defects from Shock SynthesisAuthors: Xiaoting Tan, Zhao Wang, Zu-Jia Lu, Houda Haidar, and Dimitra Rigopoulou ---------------------------Data Contents---------------------------The infrared spectra of defective PAH molecules are provided in IR_PAH.zip. The spectra are stored in extended .xyz format. Each file contains the optimized molecular geometry and the corresponding infrared spectral data. The .xyz files have the following structure: Line 1: Total number of atoms. Line 2: Comment line containing metadata for the molecule, for example:Formula=C60 Charge=0 Method=B3LYP Basis=4-31GIn this line, Formula gives the molecular formula, Charge gives the molecular charge state, Method gives the computational method, and Basis gives the basis set. Lines 3 through the line before the spectral header:Optimized equilibrium geometry, including atomic symbols and Cartesian coordinates. Spectral header:scaled_Freq(cm^-1) Inten(KM/mol) scale_factor Following lines:IR spectral data with three columns.Column 1: Scaled harmonic vibrational frequency in cm^-1.Column 2: IR intensity in KM/mol.Column 3: Frequency scaling factor. ---------------------------License---------------------------The data are licensed under the Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International License (CC BY-NC-SA 4.0), which permits sharing and adaptation for non-commercial purposes, provided appropriate credit is given and any derivative works are distributed under the same license.