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

Anton S. Lytvynenko tenebrosu... at gmail.com
Mon Jul 20 12:16:03 UTC 2020

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.



More information about the CP2K-user mailing list