QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Ash on May 5, 2012, 18:05

Title: Analysis for finding out the Hybridization state ?
Post by: Ash on May 5, 2012, 18:05

I am wondering if there is any analysis in ATK by which we can tell the Hybridization state, i.e. whether it is sp, sp2, or sp3 hybridized.
Because this really helps in developing the intuitive understanding of the electronics properties of bulk/device.

Title: Re: Analysis for finding out the Hybridization state ?
Post by: Nordland on May 5, 2012, 19:19

I would try to take a look at the MullikenPopulation (http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.mullikenpopulation.html), which can be projected onto bonds. With this information I would believe that you were able to determine the hybridization.

Title: Re: Analysis for finding out the Hybridization state ?
Post by: Nayab Shiraz on August 11, 2020, 17:19

Hi can you please elaborate how we can get hybridization information from mulliken population prjected on bonds?