Efficient electronic structure calculation for molecular ionization dynamics at high x-ray intensity
arXiv:1505.04059 · doi:10.1063/1.4919794
Abstract
We present the implementation of an electronic-structure approach dedicated to ionization dynamics of molecules interacting with x-ray free-electron laser (XFEL) pulses. In our scheme, molecular orbitals for molecular core-hole states are represented by linear combination of numerical atomic orbitals that are solutions of corresponding atomic core-hole states. We demonstrate that our scheme efficiently calculates all possible multiple-hole configurations of molecules formed during XFEL pulses. The present method is suitable to investigate x-ray multiphoton multiple ionization dynamics and accompanying nuclear dynamics, providing essential information on the chemical dynamics relevant for high-intensity x-ray imaging.
28 pages, 6 figures
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- Spectroscopic Signature of Chemical Bond Dissociation Revealed by Calculated Core-Electron Spectra
- Theoretical evidence for the sensitivity of charge-rearrangement-enhanced x-ray ionization to molecular size
- Interaction of molecular nitrogen with Free-Electron-Laser radiation
- Simple model for sequential multiphoton ionization by ultra-intense x-rays
- Radiationless decay spectrum of O 1s double core holes in liquid water
- Ultraintense, ultrashort pulse x-ray scattering in small molecules
- Compton spectra of atoms at high x-ray intensity
- Simulated XUV Photoelectron Spectra of THz-pumped Liquid Water
- Dissociating diatomic molecules in ultrafast and intense light