All Questions
Tagged with symmetry quantum-chemistry
10
questions with no upvoted or accepted answers
10
votes
0
answers
141
views
Using symmetry and group theory arguments to explain iron(II) in a tetrahedral crystal field
I am trying to figure out how to explain $1s \rightarrow 3d$ spectroscopic transitions for $\ce{Fe^{2+}}$ in $T_\mathrm{d}$ symmetry. These transitions make up the pre-edge region in K edge X-ray ...
- 101
5
votes
0
answers
226
views
How to derive a state symmetry in D2h point group from its wavefunction?
Let's have an atomic carbon with the following electron configuration:
$$
1s^2 2s^2 2p^2
$$
One of it's levels is ${}^1S_0$, which is corresponding with the following state:
$$
\begin{align}
\left| ...
- 1,267
4
votes
0
answers
62
views
Multiplicity letter codes for large amount of states
Well, let's say we have a large amount of states computed (e.g. over 50), all with the same multiplicity.
So, our ground state can be $X^2\Sigma^+_g$ and we can continue with $B^2, C^2$ etc. as ...
- 1,267
2
votes
0
answers
1k
views
What is the precise meaning of "in-phase" (and "out-of-phase") in this context?
I am currently studying the textbook Infrared and Raman Spectroscopy, 2nd edition, by Peter Larkin. In a section entitled Symmetry: Infrared and Raman Active Vibrations, the author says the following:
...
- 1,083
2
votes
0
answers
51
views
Determining symmetry correction by looking at rotational quantum states
I'm trying to understand the relationship between symmetry correction and rotational quantum states, particularly in the case of dipoles with identical atoms.
For an angular momentum quantum number $...
- 647
2
votes
0
answers
250
views
Why is the transition (0,0,0) -> (1,0,1) observed in a gas phase IR spectrum of CO2?
Let ($v_1$,$v_2$,$v_3$) denote the vibrational state of $CO_2$.
Why is the transition $(0,0,0)\rightarrow (1,0,1)$ observed when the trasition $(0,0,0)\rightarrow(1,0,0)$ (asymmetric stretch) is not ...
- 21
1
vote
0
answers
93
views
High symmetry points and x-coordinates
Is it possible to work out the x-coordinates related to high symmetry points?
The software I'm using doesn't provide me with that, so I was wondering if there is a way to manually figure it out, as I ...
- 11
1
vote
0
answers
42
views
What is the link between the classical and quantum definition of the symmetry number?
From what I understand, the symmetry number for a molecule can be defined in 2 ways:
1. The quantum mechanical symmetry number corrects for overcounting the number of possible rotational states of a ...
- 647
1
vote
0
answers
57
views
Stabilizing donor-acceptor interaction between orthogonal orbitals in the SN2 transition state?
For the $\mathrm{S_N2}$ reaction between chloroacetone and iodide, my professor has drawn a donor-acceptor interaction between the iodine lone pair attacking the Cl-substituted carbon and the π ...
0
votes
0
answers
49
views
are the exact and kohn-sham electron densities totally symmetric?
For any molecule with open or closed shells considering the electronic state to be the ground state:
Is the exact electron density totally symmetric?
is the Kohn-Sham electron density totally ...
