<![CDATA[Multiwfn forum / Partial Atomic Charge]]> - //www.umsyar.com/wfnbbs/viewtopic.php?id=179 Tue, 09 Apr 2019 13:04:51 +0000 FluxBB <![CDATA[Re: Partial Atomic Charge]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=538#p538 Answer of this question can be easily obtained by carrying out a simple wavefunction analysis for a model system, e.g. F-H...OH2 and then comparing the result with isolated monomers.

]]> Tue, 09 Apr 2019 13:04:51 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=538#p538 <![CDATA[Partial Atomic Charge]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=535#p535 In a Hydrogen bonded System (D-H...A ; D= Hydrogen bond donor, H= Hydrogen, A= Hydrogen bond acceptor) what will be the change (qualitatively) of partial atomic charge?
The question can also be read in other way,
When two monomers are attached with HB, what will be change of partial atomic charge of D, H and A with respect to their respective monomer?

Will the charge of D will increase or decrease in the HB complex than in the monomer?
Will the charge of A will increase or decrease in the HB complex than in the monomer?
Will the charge of H will increase or decrease in the HB complex than in the monomer?

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