Semiclassical nonadiabatic dynamics based on quantum trajectories for the O(3P,1D) + H2 system

Area of Science:

• Chemical Dynamics
• Quantum Mechanics
• Theoretical Chemistry

Background:

• The reaction between oxygen atoms and molecular hydrogen is fundamental in combustion and atmospheric chemistry.
• Accurate theoretical methods are needed to understand reaction dynamics and probabilities.

Purpose of the Study:

• To investigate the O(3P,1D) + H2 reaction dynamics using a novel trajectory-based approach.
• To calculate wave-packet reaction probabilities and compare them with quantum-mechanical results.

Main Methods:

• Employs trajectory dynamics with an approximate quantum potential.
• Calculates wave-packet reaction probabilities for four coupled electronic states at J=0.
• Utilizes a mixed coordinate/polar representation for the wave function.

Main Results:

• Semiclassical dynamics were performed on an effective potential-energy surface incorporating an approximate quantum potential.
• Population functions for each trajectory and electronic state were computed.
• Wave-packet reaction probabilities closely matched quantum-mechanical calculations.

Conclusions:

• The approximate quantum potential approach provides accurate reaction probabilities for the O(3P,1D) + H2 reaction.
• Intersystem crossing has a minimal impact on the summed reaction probabilities.