ThSi Molecular Properties: 16 Electronic States and Spectroscopic Constants

Isuru R. Ariyarathna's dataset from 2026 contains computational and experimental results for the thorium monosilicide (ThSi) molecule. The data includes potential energy curves, spectroscopic constants, and energetics for 16 tightly spaced electronic states. It also provides a measured bond energy of 3.146(4) eV and DFT calculations assessing 16 exchange correlation functionals.

Use Cases

• Benchmarking density functional theory (DFT) functionals based on the reported assessment of 16 functionals for bond energy and spectroscopic constants.
• Studying spin-orbit coupling effects in diatomic molecules based on the reported composition of the ground state from multiple electronic states.
• Modeling potential energy surfaces for thorium-containing compounds using the provided potential energy curves (PECs) for 16 electronic states.
• Validating high-level ab initio methods like coupled-cluster theory against the provided experimental bond energy and spectroscopic data.

Strengths

• Includes a directly measured experimental bond energy (D0) of 3.146(4) eV for validation.
• Reports data for 16 electronic states arranged within a 0.9 eV range, indicating detailed electronic spectrum coverage.
• Compares computational results from high-level multireference and coupled-cluster theory with experimental values.

Limitations

• Row count and specific column names are unknown, which limits suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• The dataset is very small (37.6 KB), indicating limited scope.

Provenance

Source

Isuru R. Ariyarathna via figshare

Collection Method

Combination of computational chemistry calculations (multireference, coupled-cluster, DFT) and experimental resonant two-photon ionization (R2PI) spectroscopy.

Freshness

Last updated 2026-04-08 20:03:26; freshness should be verified.