Sodium Peroxodisulfate Infrared and Terahertz Spectra from DFT Calculations

Data generated by multiple DFT programs to optimize the structure of sodium peroxodisulfate and calculate its infrared, attenuated total reflectance, and terahertz absorption spectra. The dataset, authored by John Kendrick of the University of Leeds, compares results from different computational methods and effective medium models against experimental measurements. It highlights the sensitivity of low-frequency phonon modes to calculation parameters like k-point grids and energy cutoffs.

Use Cases

• Benchmarking the reliability of different DFT methods for predicting infrared spectra based on the comparison of multiple programs and pseudo-potentials.
• Evaluating the impact of effective medium methods on predicted spectra based on the comparison of Maxwell-Garnett and Bruggeman models.
• Assessing the sensitivity of low-frequency phonon modes to computational parameters based on the described sensitivity to wavefunction grids and k-point integration.
• Comparing calculated absorption spectra with experimental measurements based on the described transmission and attenuated total reflection data.

Strengths

• Comparison of results from multiple DFT programs and computational methods provides a basis for reliability assessment.
• Includes comparison with experimental measurements of transmission and attenuated total reflection spectra.
• Considers effects of crystal shape and light scattering using established methods like Mie theory.

Limitations

• Row count, file formats, and data size are unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• Last update date is unknown; freshness unverified.

Provenance

Source

University of Leeds

Collection Method

Generated by density functional theory (DFT) calculations using various programs, pseudo-potentials, and van der Waals corrections.