[CP2K-user] [CP2K:13643] Re: Molecular oxygen multiplicity

Vladimir Rybkin rybk... at gmail.com
Mon Jul 20 14:00:56 UTC 2020

Dear Anton,

I think you are right. So one should set a high multiplicity but may play 
with the broken symmetry, &BS, to ensure random spin projection orientation.



понедельник, 20 июля 2020 г. в 14:16:08 UTC+2, Anton S. Lytvynenko: 

> Dear Vladimir,
> 20.07.20 13:18, Vladimir Rybkin пише:
> > I would take an even number O2 molecules and set multiplicity to zero:
> > oxygen is normally not magnetized.
> Indeed, but not magnetized means that there is no self-organization of
> molecular magnets, no domain structure and other ferromagnetic things.
> Nevertheless, oxygen is paramagnetic, and will undergo magnetization
> under applied magnetic field via alignment of the molecules' spins.
> Stochastically oriented spins correspond not to a singlet state, but to
> a state with some higher multiplicity and the projection Ms ~ 0. If they
> enforce singlet, they will yield a set of molecules of the singlet
> oxygen, I guess.
> Yours,
> Anton
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