Multiwfn forum

saeed_E

Member

Registered: 2019-12-21

Posts: 157

Electron density and spin density?

Dear Tian,
If possible, please let me know the exact definition and concept of "electron density" and "spin density" and, their usage and relation regarding reactivity of a whole molecule or a specific site in a given molecule. You may also introduce a nice reference regarding these concepts and their usage.

PS. I am still waiting your valuable replies to my emails which were sent to you three days ago. Such a situation has no precedent and, indeed, I am worry about your health, my nice friend.

Sincerely,
Saeed

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,624

Website

Re: Electron density and spin density?

The definition of electron density and spin density can be found in Section 2.6 of Multiwfn manual.

Electron density itself is not directly related to local reactivity, only difference of electron density between different states (e.g. Fukui function and dual descriptor) as well as collective effect of electron density and nuclear charge (e.g. atomic charge, electrostatic potential) can be used to predict local reactivity.

Spin density is useful for predicting local reactivity if the system contains unpaired electrons, the atom with larger absolute value of spin population usually shows higher reactivity.

saeed_E

Member

Registered: 2019-12-21

Posts: 157

Re: Electron density and spin density?

Dear Tian,
Too many thanks for your highly valuable and informative comments.

Sincerely,
Saeed