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QuantumATK => General Questions and Answers => Topic started by: Jonas on December 6, 2017, 11:14

Title: Transfer integral between to molecules
Post by: Jonas on December 6, 2017, 11:14

Dear all,

I want to calculate the transfer integral between two molecules.
Is there a simple method to do this? There are several theories, but they all require knowledge about the eigen-functions of the single momomers.
Until now i generated a Dimer consisting of two pentacene molecules. If I run a DFT calculation and a MolecularEnergySpectrum analysis I only get the eigen-energies of the whole dimer.
Is there a way to extract the eigen-functions / energies of the momomers also?
I exactly want to do what they describe in this link:
https://www.scm.com/adf-modeling-suite/wizard/organic-electronics/electron-and-hole-mobilities-in-organic-electronics/

Another approach is to only define a basis set for the atoms of one molecule. This sets the atoms of the other molecule to be point charges and the MolecularEnergySpectrum should give the eigen-energies of one momomer in presence of the other. Is there a way to do this in quantumwise?

I can not just calculate the eigen-energies of a isolated molecule because this would neglect essential polarization effects.
 
Thanks in advance,
Jonas

Title: Re: Transfer integral between to molecules
Post by: Daniele Stradi on December 7, 2017, 11:28

Hello,

Yes, there are a number of more or less complicated method. You might want to have a look at:
'Effect of Electronic Polarization on Charge-Transport Parameters in Molecular Organic Semiconductors'
J. AM. CHEM. SOC. 2006, 128, 9882-9886

Regards,
Daniele