[5p-S45-1~17] 3.6 Ultrashort-pulse and high-intensity lasers

[5p-S45-5] Mixture and switching of MO of ethanol in the tunnel ionization process

〇Tomohito Otobe¹, Hiroshi Akagi¹, Ryuji Itakura¹ (1.QST)

Keywords:Tunnel ionization, Density functional theory

In this study, we focused on ethanol, which is a relatively large molecule, and investigated by numerical calculation based on the density functional method how the tunnel ionization process is dominated by the characteristics of the molecule. For the calculation, KLI-SIC, which reproduces the energy eigenvalue and ionization potential of HOMO, was used for the correlation-exchange potential and the first principle calculation method for tunnel ionization rate was used. As a result, we found that the generation of mixed state of molecular orbital or inversion phenomenon determines the angle dependence of ionization rate of HOMO-1. In addition to the energy eigenvalue of the MO and the shape of the wave function, mixuture and inversion phenomenon of MO greatly influences the tunnel ionization process.