Unanswered Questions
207 questions with no upvoted or accepted answers
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Doubt in Zeeman effect for sodium spectrum
I am reading an atomic molecular physics book (for Indian universities). You may not familiar with it. But you can download it from the link if you wish.
So in the book it is mentioned that for normal ...
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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 ...
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How to get defect-energy level diagram from PL data
I am reading this article Phys. Chem. Chem. Phys. , 2011, 13, 14902-14905 and seen that the authors have drawn a image of defect level using PL data
Can you explain me how this diagram can be drawn ...
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Tables/database/literature of specific or optical rotation
I'm looking for a comprehensive reference of experimental specific rotation or optical rotation data. It can be a published literature review, a free web database with API access or one that permits ...
- 43k
7
votes
1
answer
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Beer's law: UV-Vis absorbance values exceeding 2
In classical analytical chemistry, absorbance values in Beer's law can theoretically range from 0 to infinity.
As general rule of thumb neither high, nor very low absorbance are used for ...
- 29.2k
6
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Solving the Schrödinger equation for a rotating triatomic linear molecule
This source is showing that solving the Schrödinger equation for a triatmoic linear molecule yields the same formula for the rotationaI quantum states $BJ(J+1)$ as for dipoles.
For dipoles, the total ...
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6
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573
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How to extract force constants for normal modes from ORCA?
I am following the computational method described in Scientific Reports.[1] Where the authors analyze the contribution of each excited state normal-modes to the shift of the transition energy. For ...
- 44.3k
6
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201
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Vibrational Self-Consistent Field
There are a few things about VSCF that I don't understand:
Which coordinates do you work in? If you work in normal mode coordinates, how do you evaluate the effect of the average of one normal mode ...
- 11.8k
6
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578
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Explaining the photoelecton spectrum of krypton
The photoelectron spectrum of krypton is shown below.
(where the x-axis is in electron volts (eV))\
Since both the $3p$ and $3d$ shells are more than half full, based on Hund's rules the lowest-...
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5
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120
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Meaning of $^2[\,1/2]$ terms in atomic spectroscopy
I was trying to analyze some atomic emission spectroscopy data and I encountered unfamiliar notation of the terms for me.
Commonly, the electronic states of the atoms can be described by quantum ...
- 41.6k
5
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Splitting of atomic orbitals due to Stark effect
I am performing graduate level research on ZEKE Photoelectron Spectroscopy and central to this form of spectroscopy is Rydberg states and the Stark effect. The Stark effect is caused by an electric ...
- 71.6k
5
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Software for computations of rovibrational states' energies and corresponding spectroscopic constants in diatomic molecules
I need to compute rovibrational energy levels and also the spectroscopic constants, especially $\omega_e$ to compare my results with other papers.
So far I've tried LEVEL16, which seems very ...
- 1,267
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321
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Why is spin-contamination undesirable?
Why is spin-contamination, introduced by e.g. Unrestricted Hartree Fock, undesirable, and to which problems further on can it lead?
The only problem I currently see myself is that spin-contamined ...
- 1,696
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Effects on Stretching Frequencies in Organometallic Complexes
If you added a negative charge to $\ce{Mo(CO)_6}$ how would this effect the $\ce{CO}$ stretching frequency in an IR spectrum?
My thoughts are that it would lower the $\ce{CO}$ stretching frequency ...
- 12.6k
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FT-IR background lines
I started doing IR spectroscopy a few months ago and have run into the following problem: Here's the IR background that everyone knows and loves:
CO2 peaks in the middle, water lines on either side. ...
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