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#1 2021-11-23 22:28:33
- saeed_E
- Member
- Registered: 2019-12-21
- Posts: 157
EDD maps and polarization
Dear Tian,
Can we claim that electron density difference (EDD) isosurfaces always depict electron density polarization in a given complex? If so, how can we use EDD isosurfaces to compare the magnitude and strength of polarization within some dimer complexes?
Sincerely,
Saeed
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#2 2021-11-24 11:00:37
Re: EDD maps and polarization
Dear Saeed,
All polarization effects are intrinsically represented by EDD, thought they are partially cancelled with each other as the EDD represents net variation of electron density.
There is no widely accepted way to quantify the magnitude and strength of polarization simply based on EDD map. Although integral of positive part of EDD may be useful in this regard, it is never rigorous since charge transfer effect is also included in EDD.
Best regards,
Tian
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#3 2021-11-24 18:38:47
- saeed_E
- Member
- Registered: 2019-12-21
- Posts: 157
Re: EDD maps and polarization
Dear Tian,
Many thanks for your highly valuable and informative comments particularly this point that "charge transfer effect is also included in EDD".
Sincerely,
Saeed
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