[CP2K-user] How to testify the production species are radicals or not, during the MD simulation.

[Du]

Hi Vladimir,
 
Thank you so much! I've noticed the Mulliken's shortage, so I'm wondering 
whetther I can get the right information by qualitative estimate based on 
the Mulliken. 

Here are two figures. In first one, the green line is the react, the purple 
line is the product. And the 142O 143O are the focused atoms(figure 2). It 
shows, after dissociation, the 142O 143O have a spin moment peak, though 
the value is small, but the contrast is obvious. Can it prove the radical 
thing?


在 2020年4月6日星期一 UTC+8下午9:39:04，Vladimir Rybkin写道：
>
> Dear Du,
>
> in principle, population analysis will help, although Mulliken should be 
> used with care. There are other options in CP2K as well, e.g. Hirshfeld, 
> RESP. It may also be useful to print the spin density cube and analyse spin 
> density distribution visually. 
>
> It's not clear to me what the dissociation products are and which atoms in 
> the output belong to them, but as far as I see, spin moments on all atoms 
> are very small, i.e. there's no considerable spin polarisation. So, I would 
> say you don't have radicals.
>
> Yours, 
>
> Vladimir
>
> понедельник, 6 апреля 2020 г., 3:16:59 UTC+2 пользователь Du написал:
>>
>> Dear developers and users,
>>
>> Hello! I have a problem in my work, and I hope someone can give me some 
>> guidance. My system is 40H2O + HSO5- + H+ + NGP, about 180 atoms. and I 
>> focus on the HSO5- dissociation. Now the point is that I don't know whether 
>> the dissociation product species are radicals or not. So I cut a piece of 
>> the MD simulation when HSO5- gets dissociated, to do a single point energy 
>> calculation in cp2k, with the mulliken polarization analysis. So my 
>> question is, Can I figure out the species are radicals or not based on the 
>> information in Mulliken polarization analysis? If it can, I attach the 
>> Mulliken output profile, and I wonder how to use it? If not, What other 
>> ways can I use to do it? 
>>
>> Thank you!
>>
>> Du 
>>
>>  
>>
>>  
>>
>>
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