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Manzoor

Member

Registered: 2019-06-01

Posts: 2

Charge decomposition analysis for O2 adsorbed anionic gold clusters

Dear All,

I want to do Charge decomposition analysis on anionic Au2O2 with Au2 and O2 as fragments. I am putting charge and multiplicity for Au2O2 as -1 and 2 respectively. However, I am not sure what should I opt for the fragments. Which combination should I choose for the fragments:

a) Anionic Au2 (with charge -1 and multiplicity 2) and anionic O2 (with charge -1 and multiplicity 2)
b) Anionic Au2 (with charge -1 and multiplicity 2) and neutral O2 (with charge 0 and multiplicity 3)
c) Anionic Au2 (with charge -1 and multiplicity 2) and neutral O2 (with charge 0 and multiplicity 1)

Thanks in advance for the help,

Manzoor

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: Charge decomposition analysis for O2 adsorbed anionic gold clusters

Dear Manzoor,

I am not familiar with your system, but I think this may be a reasonable choice:
Neutral Au2 (with charge 0 and multiplicity 2) and anionic O2 (with charge -1 and multiplicity 2)  PS: the spin of O2 should be flipped during CDA analysis.

You can also try to use the LOBA method to determine oxidation state of the Au2 fragment to check if there may be a better choice, see Section 4.8.4 of example of LOBA analysis

Best regards,

Tian

Manzoor

Member

Registered: 2019-06-01

Posts: 2

Re: Charge decomposition analysis for O2 adsorbed anionic gold clusters

Dear Tian,

Thanks for the quick response. I will try with your suggestions.

Best regards,
Manzoor