He⁺ +N₂ Charge Transfer Reaction: An Ab initio Analysis

Area of Science:

• Chemical Physics
• Quantum Chemistry
• Atomic and Molecular Collisions

Background:

• Charge transfer processes are fundamental in chemical reactions and plasma physics.
• Understanding the He+ +N2 system is crucial for modeling interstellar environments and fusion plasmas.

Purpose of the Study:

• To investigate the charge transfer mechanism in the He+ +N2 system.
• To compute potential energy surfaces for low-lying electronic states involved in the reaction.
• To rationalize experimental data and facilitate future dynamics studies.

Main Methods:

• Ab initio analysis using multireference configuration interaction (MRCI) level of theory.
• Computation of potential energy surfaces in Jacobi scattering coordinates with aug-cc-pVQZ basis sets.
• Calculation of nonadiabatic coupling matrix elements and quasi-diabatic potential energy surfaces.

Main Results:

• Seven low-lying electronic states are identified as significant in the charge transfer mechanism at high collision energies.
• Potential energy surfaces for these states were computed, defining entrance and charge transfer channels.
• Nonadiabatic coupling and quasi-diabatic surfaces were calculated for detailed analysis.

Conclusions:

• The study provides a detailed theoretical investigation of the He+ +N2 charge transfer mechanism.
• The computed potential energy surfaces and coupling elements offer insights into experimental observations.
• This work serves as a foundation for advanced theoretical and experimental studies on this system.