Multiwfn forum

saeed_E

Member

Registered: 2019-12-21

Posts: 237

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

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

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

saeed_E

Member

Registered: 2019-12-21

Posts: 237

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