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#1 2018-01-20 19:30:49
- Hanros
- Member
- Registered: 2017-12-26
- Posts: 17
Orbital symmetries for Clusters- D6h
Hi
I was wondering whether anyone has simulated high symmetry clusters D6h in molcas. I understand that the highest symmetry is D2h and therefore there would be mixing of the different symmetry representations upon correlating from D6h to D2h. However upon simulating Mn@Si12 cluster, I'm seeing that the silicon atoms in the silicon cage have for all representations: s, px, py and pz orbitals despite there being restrictions according to D2h e.g b3u representation has only px functions and b2u only having py functions. Could anyone please shed some light on this phenomenon?
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#2 2018-01-23 10:49:23
- nikolay
- Member
- From: Stuttgart
- Registered: 2016-03-21
- Posts: 54
Re: Orbital symmetries for Clusters- D6h
Hello Hanros,
You should look into symmetry subduction table D6h->D2h to understand how ireps of the higher symmetry are 'redistributed' into ireps of the D2h point group.
Pages 277 and 282 of this book: https://phaidra.univie.ac.at/view/o:104731 should help.
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