Time-dependent density-functional theory (TDDFT) study of the multiphoton dynamics of N2 was carried out. It was found that correct long-range behavior of the time-dependent exchange and correlation potential is essential. Ionization potential and orbital orientation effects coexisted in the multiphoton ionization and multielectron systems. Furthermore, it was found that the HHG of the N2 molecule is primarily due to the combined interference dynamics of the highest-binding (3σg) and antibonding (2σu) electrons together.
|Physical Review A - Atomic, Molecular, and Optical Physics
|Published - Dec 2001