Quantum Dynamics Data for HCN Isomerization via Laser Control

A 3D quantum dynamics dataset models the isomerization of HCN to HNC driven by optimized chirp-laser pulses. The data supports analysis of quantum control mechanisms in molecular physics. It is a 2.4 MB collection of time series data from a computational model.

Use Cases

• Analyze time series data of molecular coordinates to study isomerization pathways under laser pulses.
• Validate quantum dynamics models by comparing simulated laser pulse interactions with theoretical predictions.
• Investigate the relationship between laser pulse parameters and reaction yields in the HCN to HNC system.

Strengths

• Data is derived from a specific 3D quantum dynamics model for a well-defined chemical reaction.
• The dataset is focused on a precise scientific problem: HCN isomerization control via chirp-optimized mid-IR laser pulses.
• It is openly available under a CC BY 4.0 license for reuse and modification.

Limitations

• The dataset is small at 2.4 MB, limiting the scope for large-scale statistical analysis or machine learning.
• Specific data structure, column names, and row counts are not documented, complicating direct usability.
• The data is from a computational model; its applicability to experimental conditions may require validation.

Provenance

Source

figshare, authored by Niels Engholm Henriksen.

Collection Method

Generated from a 3D quantum dynamics computational model simulating laser-driven isomerization.

Freshness

Last updated on March 24, 2026.