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)
Elastic frustration in molecular crystals
Crystals of large molecules exhibit diverse structures. In other words, the geometric arrangements of the molecules relative to one another ...

-
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...
-
Attempts to develop a quantum theory of gravity continue to falter and stagnate. Given this, it is worth considering approaches that start w...
No comments:
Post a Comment