I want to calculate the electron-phonon coupling constant for a molecule (say coronene) i.e., non-metallic systems.
Hi,
here is a short summary of the Hamiltionian:
http://www.cosmologic.de/files/downloads/manuals/TURBOMOLE-html-manual/DOKse61.html#x99-28900015.1
Dear Chandra,
The electron-phonon couplings (Huang-Rhys factors) are calculated from the reduced frequencies and the displacement vectors connecting the normal modes between the two states.
See http://www.scm.com/Doc/Doc2014/ADF/ADFUsersGuide/page171.html
And the references cited there.
Hope this helps,
Fedor
Try look at some papers from Jeffery Reimers from Sydney University. It's along the line of Dashinsky rotation (sorry, spelling might not be correct). He had a software to do this sort of calculation, which required output file from Gaussian. If you email him he will give a copy to you.
Basically you need to consider the deformation of a molecule along the normal mode coordinates when you put a charge in/take a charge out from the molecule. The tricky bit is how to convert between cartesian and internal coordinates (which, there are papers, e.g. from Axel Becke who talk about this).
- Badges
- Science topic
- Similar topics
- Physical Sciences
- Materials Science
- Materials Chemistry
- Polymer Chemistry