Autoionizing excited states of N2 using complex-basis function spin-flip coupled cluster theory.

Area of Science:

• Quantum chemistry
• Molecular physics
• Plasma science

Background:

• Collision-induced autoionizing excited states are crucial for plasma formation.
• Associative ionization occurs when excited states resonate with the continuum.

Purpose of the Study:

• To compute autoionization widths of doubly excited states in the N2 molecule.
• To apply novel spin-flip methods for calculating resonance widths.

Main Methods:

• Equation-of-motion coupled-cluster theory
• Complex basis functions
• Newly developed computational protocol using Kaufmann basis functions and spin-flip methods

Main Results:

• Determined autoionization widths for specific N2 states (3Σg+, 3-43Πu, 23Δg).
• Demonstrated the reliability of the complex basis function-based spin-flip method for resonance width calculations.

Conclusions:

• The developed spin-flip method is a robust approach for studying autoionizing states.
• This method can be extended to a wider range of molecular systems and autoionizing states.