All Questions
Tagged with computational-chemistry inorganic-chemistry
28
questions
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2
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443
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What is the hydrated diameter of a lithium ion？
When salts dissolve in water, the anions, cations, and strongly polar water molecules undergo hydration reactions, resulting in the formation of hydrated ions with a specific number of coordinated ...
- 31
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0
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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
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0
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46
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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
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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
2
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41
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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
6
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4
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Given a CIF (crystallographic interchange format) file (and thus cartesian atomic coordinates), how can you find the bonds between atoms?
Applications like Vesta show bonds when viewing a CIF file; how could one algorithmically find all bond pairs?
Here is an example CIF file:
...
- 171
2
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1
answer
84
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Association constant calculation in 3:1 complexes
I have a question about calculating the association constant related to 3:1 host-guest complexes. I am using the UV-vis titration method, I know the stoichiometry from the molar fraction method which ...
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-4
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2
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242
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Milliliters of NaBr when changing molarity [closed]
I was very confused by this problem. I was able to get the molarity, but I wasn’t certain how to go from there:
If $\pu{2.60 g}$ of $\ce{NaBr}$ is dissolved in enough water to make $\pu{160.0 mL}$ of ...
- 99
1
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1
answer
72
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Why does Chem3D minimize nitrogen dioxide (radical) so badly? [closed]
I build from text O-N+O (the SMILES of this is O=[N+][O-]), I delete the hydrogen atom added automatically on N, then I start MM2 Minimization. Both the bond length ...
3
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1
answer
226
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Why is the OO-H dissociation is unlikely for the Caro's Acid?
Let us consider the Caro's Acid: $\mathrm{H_2SO_5 \equiv SO_3H-OOH}$.
It is widely known that the hydrogen tied with the $\mathrm{-OO-}$ group is pretty much unlikely to dissociate:
$$ \text {...
- 131
9
votes
1
answer
192
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How are unstable transition states determined? [closed]
The Wikipedia article about the Grignard Reaction says that
The addition of the Grignard reagent to the carbonyl typically proceeds through a six-membered ring transition state.
This got me ...
- 1,264
10
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1
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304
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Have IH₃ and IH₅ already been synthesized?
I've seen a paper by Sikalov [1] that says that $\ce{IH3}$ and $\ce{IH5}$ should be observable. Has anyone actually tried to synthesize such molecules?
References
Sikalov, A. A. Hypervalent Halogen ...
- 101
1
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1
answer
117
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What is the correlation between electronegativity and the sharing of electrons?
For example in a C-O bond, the electronegativity difference is 1.2. does this mean that the Oxygen has 1.2 of the shared electrons and Carbon 0.8 (or some other numbers)? Is there a specific equation ...
- 21
-1
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1
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488
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How to give different Basis set to different atoms in molecules using GAMESS-US [closed]
I am new to GAMESS-US, I am trying to do UHF for DyC10H10 while giving different basis set to Dy, C, H to reduce the computational cast.
Until I tried with following input using manual.
OUTPUT
*** ...
- 11
1
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0
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445
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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 ...
