Nonadiabatic state-to-state reactive collisions among open shell reactants with conical intersections: the OH((2)Pi)...

Area of Science:

• Chemical Dynamics
• Quantum Mechanics
• Theoretical Chemistry

Background:

• Investigating the OH + F reaction is crucial for understanding chemical dynamics.
• Previous models may not fully capture the complexities of this reaction system.

Purpose of the Study:

• To perform accurate wave packet calculations for the OH + F reaction.
• To compare adiabatic and nonadiabatic dynamics and analyze product state distributions.
• To assess the impact of spin-orbit splittings and couplings on reaction rates.

Main Methods:

• Utilized a recently proposed coupled diabatic states approach.
• Performed accurate wave packet calculations.
• Included spin-orbit splittings in electronic partition function calculations.

Main Results:

• A significant increase in the rate constant was observed with new potential energy surfaces.
• Noticeable nonadiabatic effects were identified.
• Inclusion of spin-orbit splittings substantially increased reaction rate constants, aligning well with experimental data.

Conclusions:

• Spin-orbit couplings are essential for accurately describing the OH + F reaction.
• Nonadiabatic effects play a significant role in the reaction dynamics.
• The theoretical model provides good agreement with experimental observations.