All Questions
Tagged with computational-chemistry inorganic-chemistry
28
questions
19
votes
2
answers
2k
views
Do bare protons exist, even transiently, in aqueous solution?
Generally $\ce{H^+}$ ions in water remain in the form of hydronium ions ($\ce{H3O+}$), and not as "free" aqueous protons, as far as I've been taught.
My question: is this always the case, even when ...
- 429
14
votes
2
answers
741
views
Molecular mechanics force fields for metals?
I know of several general molecular mechanics methods suitable for metals, including Dreiding and UFF.
I know it's difficult to get many things right for such classical treatment of inorganic / ...
- 27.9k
12
votes
1
answer
2k
views
Can PBE (and LDA) actually be a better choice sometimes?
Part of my work as an inorganic chemist is to investigate the magnetic coupling between metallic centers in coordination compounds. After some time, I've noticed that the classic PBE functional is the ...
- 485
10
votes
1
answer
304
views
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
9
votes
1
answer
193
views
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
7
votes
1
answer
283
views
D6h symmetry clusters- orbital classification confusion!
I was am simulating high symmetry clusters D6h in several programs such as molcas and gaussian. I understand that the highest symmetry used in these programs is D2h and therefore there would be mixing ...
- 167
6
votes
4
answers
2k
views
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
6
votes
0
answers
207
views
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
5
votes
1
answer
144
views
Are there computer searches for new theoretical minerals in a similar vein to Folding@Home or SETI@Home?
As a surprise gift to a friend I would like to discover a new theoretical mineral and have it named after them. I have some understanding that not all minerals have been discovered, and some minerals ...
- 153
4
votes
0
answers
140
views
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
3
votes
1
answer
227
views
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
2
votes
1
answer
84
views
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 ...
- 51
2
votes
0
answers
42
views
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
views
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
vote
2
answers
454
views
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