A key quantity for calculating the electron transfer rate (and conductivity) is the transfer integral (tight binding hopping integral). Rosa mentioned this nice methodological paper from J. Chem. Phys. which shows how to extract this parameter from methods such as DFT.
Subscribe to:
Post Comments (Atom)
-
Is it something to do with breakdown of the Born-Oppenheimer approximation? In molecular spectroscopy you occasionally hear this term thro... -
Nitrogen fluoride (NF) seems like a very simple molecule and you would think it would very well understood, particularly as it is small enou... -
I welcome discussion on this point. I don't think it is as sensitive or as important a topic as the author order on papers. With rega...
No comments:
Post a Comment