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saeed_E

Member

Registered: 2019-12-21

Posts: 244

A question regarding topological descriptors

Dear Tian,

If possible please let me ask a short question regarding the sign and value of DelSquar_Rho and ELF at sigma-hole and at Lump.
In a sigma-hole,DelSquar_Rho is essentially positive (where charge density is depleted) and the value of ELF approaches zero. On the other hand, at a Lump (such a lone-pairs of a hetero atom), DelSquar_Rho is essentially negative (where charge density is concentrated) and the value of ELF approaches one (1). 
Are these statement correct?

Sincerely,
Saeed

Last edited by saeed_E (2024-08-18 16:01:02)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: A question regarding topological descriptors

Dear Saeed,

There may be some exceptions, but correct for most cases.

Tian

saeed_E

Member

Registered: 2019-12-21

Posts: 244

Re: A question regarding topological descriptors

Dear Tian,
Thank you very much.

Sincerely,
Saeed