All Questions
Tagged with symmetry group-theory
70
questions
2
votes
1
answer
637
views
D3d point group matrices
I am trying to construct all the matrices for the point group D3d operations. I find that the matrices of E, i, S6, inverse of S6, C3, and inverse of C3 are easy, but I do not know how to construct ...
- 353
7
votes
1
answer
2k
views
Is there a possible distortion of XeF6 from Oh point group to reduced symmetry?
Below the molecular orbital diagram for $\ce{XeF6}$ (from What is the molecular structure of xenon hexafluoride?)
I am trying to figure out if a distortion from $O_h$ can take place and to which (...
- 1,120
10
votes
1
answer
2k
views
How do I show that a transition is magnetic dipole allowed with group theory/symmetry?
I am taking an introductory course in symmetry and bonding and have so far learnt about SALCs and various point groups etc... one of my problems asks me to show a $\mathrm{^{2}T_{2g}\rightarrow\ ^{2}...
- 1,120
2
votes
0
answers
265
views
How is group theory (and matrices) used in symmetry operations? [closed]
I am a high school IB student. For my 2-year math course, there is an internal assessment called "exploration" which should be max. 12 pages long. The goal of this assignment is for students to ...
25
votes
1
answer
4k
views
What is the mathematical basis behind the Jahn-Teller effect?
Both first-order and second-order Jahn-Teller distortions play a very important role in chemistry.
It is often said that the Jahn-Teller effect is based on symmetry arguments, and hence nothing can ...
- 71.6k
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
3
votes
0
answers
2k
views
What is the symmetry of the cuboctahedron (FCC metal)?
The background to this is that I've recently given a tutorial wherein we had to go through the determination of point groups for atoms in various lattices (BCC, FCC/CCP and HCP). BCC and HCP, I have ...
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
8
votes
1
answer
3k
views
Determination of +/- reflections in sigma molecular term symbols
This page, which depicts the molecular term symbols for the $\ce{O2}$ and $\ce{O2-}$ (Edit: Mistaken on $\ce{O2-}$) molecules, perhaps best summarizes the full scope of my questions. In general, I don'...
- 1,648
6
votes
0
answers
243
views
Equivalent Wyckoff position in different groups
I am not a chemist, I am a physicist, so please bare with me if what I am asking is rather obvious.
If I have two symmetry groups ($P4/mmm$ and $P\!-\!1$), is there a way to find their respective ...
- 333
3
votes
2
answers
1k
views
Deriving the irreps of the d-orbitals under C3 and S6 operations in octahedral symmetry
Contextual background: I am trying to reproduce the symmetries in the graph on this page (MO diagram for $\ce{ML6}$ complex). I have reproduced the metal s and p orbital representations as well as the ...
- 1,648
9
votes
2
answers
34k
views
Identifying the C3, C4, S4, and S6 symmetry operations in the Oh point group
The Oh character table has ten symmetry classes. I am trying to identify them, but my stumbling block is in identifying the order of each class.
I will use this diagram as a reference, from Sydney ...
- 1,648
7
votes
3
answers
500
views
Why does (2z²-x²-y², x²-y²) have -1 trace in the character table of Td for C3 rotation?
I'm trying to understand the irreducible rep for $(2z^2-x^2-y^2, x^2-y^2)$ in the $T_\mathrm{d}$ point group. Specifically, for $C_3$ rotations, a trace of $-1$ is listed in the character table for ...
- 71
2
votes
2
answers
5k
views
Symmetry representations for acetonitrile (CH3CN)
Can anybody share the symmetry labels for acetonitrile ($\ce{CH3CN}$), please?
I mean to assign the symmetry labels to orbitals of acetonitrile
8
votes
1
answer
7k
views
How to get the reducible representations of the B-B and the B-Cl bond of B2Cl4
I just can't seem to get the correct answer to this symmetry question in my book. "Introduction to molecular symmetry J.S.Ogden."
I am trying to find the reducible representations of both the $\ce{B-...
- 963