Reaction Space Projector (ReSPer) for Visualizing Dynamic Reaction Routes Based on Reduced-Dimension Space

Area of Science:

• Computational Chemistry
• Chemical Dynamics
• Materials Science

Background:

• Analyzing complex chemical reaction dynamics is challenging.
• Understanding reaction path networks requires advanced computational tools.
• Current methods may lack the ability to visualize intricate reaction mechanisms.

Purpose of the Study:

• To introduce the Reaction Space Projector (ReSPer) method for analyzing chemical reaction dynamics.
• To demonstrate ReSPer's capability in constructing and visualizing reaction path networks.
• To elucidate dynamic behaviors in complex chemical reactions, such as isomerization and bifurcation.

Main Methods:

• Developed the Reaction Space Projector (ReSPer) method.
• Utilized dimensionality reduction techniques to create a low-dimensional reaction space.
• Applied ReSPer to analyze isomerization and bifurcation reactions of the Au5 cluster.

Main Results:

• Successfully analyzed dynamic reaction routes and constructed complex networks ('closed islands') of nuclear permutation-inversion (NPI) reactions.
• Elucidated dynamic behaviors in bifurcation reactions by analyzing trajectory bundles.
• Discovered a correlation between visualization contribution ratios and the symmetry of 'closed islands'.
• Identified boundaries determining selectivity in bifurcation reactions within the phase space.

Conclusions:

• The ReSPer program is a versatile tool for clarifying dynamic reaction mechanisms.
• ReSPer enables analysis based on reduced-dimensionality reaction space without prior reaction knowledge.
• The method provides insights into complex reaction networks and selectivity determinants.