All Questions
Tagged with computational-chemistry inorganic-chemistry
9
questions with no upvoted or accepted answers
6
votes
0
answers
207
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I found transition states (TS), but calculations aren't supported by experiment. Do I look for more TSs or somewhere else?
I'm using Gaussian to investigate a catalyst system.
Experimental evidence showed that one of three analogues (R = phenyl, Ph), yielded a benzosultam
when treated with 2,4,6-...
- 61
4
votes
0
answers
140
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Briggs-Rauscher numerical model
I want to use the Briggs-Rauscher experiment to demonstrate oscillating reactions, and then explain it using a numerical model. How much is known about this reaction? Is it possible to write down a ...
- 141
2
votes
0
answers
42
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Commutating operators of angular momenta
I've studied the formal procedure to pass from the uncoupled basis set of individual angular momenta to the coupled basis set of total angular momenta for polyelectronic atoms.
I start from an ...
- 101
2
votes
0
answers
114
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Making a reasonable slab of alpha quartz
I want to perform a molecular dynamics simulation with alpha-quartz as my mineral surface. I want to study adsorption of water on alpha-quartz. The most dominant error that I came up with is the ...
- 141
1
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0
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38
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Can someone help with GAMESS input files for heavy atom calculations (MoS2, WS2, etc.)?
I'm doing computational research on transition metal dichalcogenides for my chemistry class and I want to calculate a transition state optimization for the reaction $\ce{MoS2 +N^- -> MoSN + S^-}$. ...
- 11
1
vote
0
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446
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How to understand MO diagrams for cationic octahedral transition metal complexes
I am having problems understanding the construction of MO diagrams in octahedral transition metal complexes within ligand field theory (LFT) when the metal center is asumed as an cation:
I am ...
1
vote
0
answers
47
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Internal treatments of gas cylinders for toxic gas mixture
The values of toxic components like $\ce{H2S}$, $\ce{NO}$, $\ce{SO2}$, etc. [in ppm level] get decreased after a while due to adsorption phenomenon. Manufacturers design some internal treatments in ...
- 11
0
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0
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47
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Reduction of direct product representation
When we do the reduction of the reducible representation generated from the total wavefunction expressed as product of MOs of appropriate symmetry, we can find the direct sum of more than one ...
- 101
0
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0
answers
54
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Group theory and exact Eigenfunctions of Hamiltonian
I think I've understand why the real Eigenfunctions of Hamiltonian belong to a given irreducible representation and I've read that also MOs have to transform as irreducible representation due to the ...
- 101