Elastic and charge transfer processes in H+ + CO collisions.

Area of Science:

• Chemical Physics
• Quantum Dynamics
• Molecular Collisions

Background:

• Experimental studies show endoergic charge transfer in H+ + CO is less probable than elastic scattering.
• Previous research highlights the significance of electronic states and molecular orientation in ion-molecule reactions.

Purpose of the Study:

• To computationally investigate the charge transfer process in H+ + CO collisions.
• To determine the probability of charge transfer using quantum dynamics simulations.
• To compare theoretical findings with experimental results.

Main Methods:

• Ab initio calculations using the multireference configuration interaction (MRCI) level.
• Computation of potential energy curves for ground and excited electronic states in various molecular orientations.
• Calculation of nonadiabatic coupling terms and diabatic potentials.
• Time-dependent wavepacket dynamics simulations.

Main Results:

• Potential energy curves for H+ + CO and H + CO+ electronic states were obtained.
• Nonadiabatic coupling terms and diabatic potentials were computed.
• Charge transfer probabilities were found to be approximately 20%-30% at 9.5 eV collision energy.
• Theoretical results qualitatively agree with experimental observations.

Conclusions:

• The study provides a detailed theoretical model for the H+ + CO charge transfer process.
• Quantum dynamics simulations accurately predict charge transfer probabilities.
• The findings enhance understanding of ion-molecule collision dynamics.