Photoionization Dynamics Calculations
The following animations simulate various aspects of molecular photoionization and are generated from calculations of the photoelectron continuum functions, and of the photoioniation dynamics that transfer electrons from bound orbitals into the photoionization continuum upon absorption of a photon.
Animation Index
Continuum wave functions
- View Shape resonant N2 kσu+ continuum function
- "Classic" molecular shape resonance behaviour
- View Shape resonant ICN kπ continuum function
- More views of a shape resonance
Molecule Frame Photoelectron Angular Distributions (MF-PADs)
- View PF3 4e →ka1 MF-PAD
- 3D PAD for oriented PF3 molecules as the photoelectron energy is scanned through a shape resonance
- View CF3Cl 5a1 →ka1 MF-PAD
- MF-PAD for photoionization of the C–Cl σ-bonding electron in the region of a shape resonance
- View CF3I 5a1 →ka1 MF-PAD
- Analogous C–X σ-bonding electron ionization in another trifluoromethyl halide. The same, yet very different!
- View CF3I 5a1 →ka1, ke MF-PAD
- As above, but now with random light polarization and another shape resonance
Notes on Calculations.
The major challenge for any photoionization dynamics calculation is obtaining the continuum function; because the continuum electron probability density extends to infinity the computation of the continuum function requires a different approach to the nowadays routine task of calculating bound orbital functions. The calculations here all used the CMS-Xα method in order to solve this part of the problem. Once continuum and initial bound state functions been calculated photoionization matrix elements that connect the neutral and ionized states can be evaluated. This also allows the introduction of photon polarization effects.
Browser Requirements
Suitable viewer software will be required to view these animations. The format used (.flc) will play well using the QuickTime® player on PCs and MACs. Mozilla-related browsers (e.g. Firefox) can use the QuickTime plugin — if not already available you will be prompted with a link to install it. Internet Explorer, on the other hand, uses ActiveX controls to display QuickTime media — you may be asked to permit this ActiveX player to run. Linux users can use an MPlayer plugin in place of QuickTime — again a download link and prompt will be offered if no suitable player is already installed.
