All Questions
3
questions
0
votes
1
answer
89
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Maximum metal-metal distance for antiferromagnetic coupling
Imagine a transition metal complex with multiple open-shell transition metal cations. If the metals are relatively close in distance, it is possible that antiferromagnetic coupling will occur between ...
- 1,352
-1
votes
1
answer
66
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Help understanding the equation for Spin Energy in Zero Field
I’m working with a system that experiences spin frustration and for me this is the first time dealing with such a phenomenon. To grasp the concept, I’ve decided to go to the basics and read the ...
- 485
12
votes
1
answer
2k
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Can PBE (and LDA) actually be a better choice sometimes?
Part of my work as an inorganic chemist is to investigate the magnetic coupling between metallic centers in coordination compounds. After some time, I've noticed that the classic PBE functional is the ...
- 485