All Questions
4
questions
1
vote
0
answers
202
views
Tetrahedral complex and vibronic coupling or different rule for d-d transition?
I'm currently preparing a few slides for an upcoming talk in our group. I would like to mention some of the very basics regarding crystal field and ligand field theory as well, though this will not be ...
- 4,322
1
vote
0
answers
782
views
Does Ni(H2O)6 have Oh symmetry or Th?
I optimized a geometry of $\ce{Ni(H2O)6}$ using quantum chemistry and got a molecule which is symmetrical for the $\ce{Ni-O}$ distances as shown
here:
In the literature it says that this complex has ...
- 9
6
votes
1
answer
268
views
Symmetry and SALC: choosing coordinate basis
When we construct symmetry adapted linear combinations of orbitals (aka SOs) to build an MO diagram, we choose the z axis as the axis of highest symmetry and all other axis to make symmetry operations ...
- 1,696
7
votes
1
answer
8k
views
How do I determine the crystal field splitting for an arbitrary point group?
How can I figure out the degeneracy of the d orbitals for a site that has a given point group? Specifically I'm interested in $D_{3d}$ and $D_{3h}$, but it would be good to know how to do it in the ...
- 917