Visualization of reaction route map and dynamical trajectory in reduced dimension

Area of Science:

• Quantum Chemistry
• Chemical Dynamics
• Computational Chemistry

Background:

• Investigating chemical reaction mechanisms relies on potential energy surfaces (PES).
• Automated methods construct global reaction maps from elementary reaction pathways.
• On-the-fly molecular dynamics (MD) explores the full-dimensional PES using electronic structure calculations.

Purpose of the Study:

• To present novel reaction analysis methods: on-the-fly trajectory mapping and reaction space projector (ReSPer).
• To reveal dynamic aspects influencing chemical reaction mechanisms.
• To discuss the effects of reaction path curvature and bifurcation on reaction dynamics.

Main Methods:

• Developed on-the-fly trajectory mapping and ReSPer methods.
• Introduced structural similarity between geometric structures for analysis.
• Applied methods to explore full-dimensional PES via MD simulations.

Main Results:

• Revealed dynamic aspects affecting chemical reaction mechanisms.
• Demonstrated the impact of reaction path curvature and bifurcation.
• Applied analysis to methanol-hydroxide ion collision and gold cluster reactions.

Conclusions:

• The developed methods provide new insights into chemical reaction dynamics.
• Understanding dynamic effects is crucial for elucidating complex reaction pathways.
• These approaches enhance the analysis of molecular collisions and cluster transformations.