# All Questions

7,312 questions with no upvoted or accepted answers
Filter by
Sorted by
Tagged with
83 views

### 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 ...
408 views

### Mulliken Spin Density

I would like to know if a Mulliken population analysis to calculate spin densities is in general a valid choice. I see that it is made use of, for example here1. So up to-date researches apparently ...
78 views

### Are platinum metal whiskers very unusual?

Over 20 years ago I pulled my first set of platinum spark plugs out of a car because the engine was missing badly. Two of the six plugs each had one whisker in the gap between electrodes. One crossed ...
89 views

54 views

### Using Le Chatelier's Principle to Change Mechanical Energy to Chemical Energy

I was interested in an application of Le Chatelier's principle, where an increase in pressure could result in a decrease in the moles of gas. In particular, a situation where when the pressure ...
197 views

### 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 ...
332 views

### OpenBabel: how to get correct SMILES from Gaussian output?

I would like to get the molecular structure as SMILES from Gaussian output files. OpenBabel seems to be the tool made for such tasks. However, the structure is not always correct. One example: ...
150 views

### Where to find experimental spin-orbit coupling constants?

I am searching for experimental spin-orbit coupling constants, particularly for main group elements and Cr(0) to calculate correlation consistent Composite Approach (ccCA) energetics. This method ...
60 views

### Cyclic polyynes

Cyclic polyynes have been proposed as theoretical compounds to illustrate the “particle on a ring” model discussed in many quantum chemistry courses. I've looked it up on Wikipedia but there it's not ...
104 views

### Can you use a photon's torque to change a molecule?

Can you use the torque of a photon to change bond angles, etc.? 11-Cis-Retinal to the all trans version, in the eye, is a good illustration [1]. Note: This phenomenon can be observed by closing ...
172 views

### Is any symmetry element conserved during a supra-antarafacial cyclo addition of two cis-butadiene units

I tried to construct a correlation diagram for the [4+4] cyclo addition of two cis-butadiene units. But I failed to construct any meaning full orbitals for the "educt" side where the two butadiene ...
79 views

### Do "random" "2D" polymers constrained to a box actually form "space filling" curves?

Background: The self avoiding walk model is (allegedly) a reasonable model for polymers, at least with respect to certain "universal" (i.e. lattice independent) constants -- see section 1.1. in this ...
1k views

### Which one is the stronger Lewis base: diethyl ether or tetrahydrofuran?

I am trying to understand Lewis bases (bear with me, I am a physicist). I was asking myself how diethyl ether and tetrahydrofuran compare with respect to their properties as solvents in electrophilic ...
98 views

### Why the use of MD simulations is less popular for the study of carbohydrates?

In classical all-atom MD simulations, the force fields for proteins, nucleic acids and lipids seem to be more well developed than carbohydrates. It seems to me that the use of MD simulations is not so ...
248 views

1k views

### Finding theoretical mechanism of sodium thiosulphate and hydrochloric acid

In class we conducted an experiment where we timed reactions between sodium thiosulphate and hydrochloric acid. We kept the concentration of the $\ce{HCl}$ constant, while changing the concentrations ...
95 views

### Is it correct to use the symbols (l) and (g) in every reaction?

I know that this question might sound stupid to most of the people, but for a chemist noob like me is not very clear. So, here's the main question: Is it appropriate to use the symbols (l) for ...
35 views

### Removal of nickel plating on MgB2 without damaging the boride?

I need to remove a nickel plating of a MgB2 wire without causing damage to the MgB2. I felt that electrolysis is the best method but I do not know what electrolyte to use for this. I also need to coat ...
7k views

### Why does reduction of naphthalene with nickel/hydrogen lead to trans-decalin?

Is there any reason why $\ce{H2/Ni}$ leads to trans-decalin? I knew from high school that catalytic hydrogenations are always syn.
I am not a chemist, I am a physicist, so please bare with me if what I am asking is rather obvious. If I have two symmetry groups ($P4/mmm$ and $P\!-\!1$), is there a way to find their respective ...
I searched for this onsite already, and also found the following answer on Quora: In aqueous environment, iron(III) is bound by water molecules and exists as $\ce{[Fe(H2O)6]^3+}$. Due to strong ...