Questions tagged [physical-chemistry]

The study of chemical systems using the laws and concepts of physics. This usually requires the techniques of thermodynamics, statistical mechanics and quantum mechanics.

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Tools for investigating hydrogen bonding

What would be the best tool to investigate local molecular organization in liquid mixtures due to hydrogen bonding? For example, I might want to look at how water molecules hydrogen bond to PNIPAM vs ...
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Negative numbers for ionic radii?

I was looking for a good table of ionic radii for an experiment on the van't-hoff factor when I stumbled upon R. D. Shannon, Acta Cryst. 1976, A32, 751. In table 1, it lists 1 of the ions of carbon ...
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Glycine nucleation simulations

I am trying to run nucleation simulations of glycine in water. To generate a supersaturated solution, a solution that will crystallize, I need to know the solubility. Luckily for me, this data exists. ...
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Number of moles of acidified potassium dichromate required to liberate 6 moles of iodine from an aqueous solution of iodate ions

I came across this question in a recent exam I had taken: How many moles of acidified $\ce{K2Cr2O7}$ is required to liberate 6 moles of $\ce{I2}$ from an aqueous solution of $\ce{I-}$ ? So this is ...
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Why does high blood gas partition coefficient of a inhalational anaesthetic drug mean slower induction of anesthesia?

High blood gas partition coefficient of a drug corresponds to higher solubility of the drug in blood leading to high concentration of the drug in blood with respect to gas (air in alveoli). If the ...
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Why is the viscosity of water and ethanol lower than that of a water-ethanol mixture?

We found in an experiment using Ostwalds method that ethanol is more viscous than water, which is already surprising as water has stronger intermolecular bonds than ethanol as @MaxW pointed out. The ...
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148 views

Generating hybrid atomic orbitals for Boron

My professor was showing us how to form hybrid atomic orbitals for Boron by taking a linear combination of rotated 2p orbitals and 2s orbitals (of Boron). This was done in a particular manner such ...
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Intuition behind errors

I want to ask a question about the multiplication of two variables and the error associated with the process. I was learning about calculating errors in the physical labs at school and was taught ...
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49 views

Enantiomers to diasteroisomers (rotational spectra)

Enantiomers have identical rotational spectrum because their mass distributions are identical. Recently a trick has been introduced in microwave spectroscopy in which a enatiomerically pure gas chiral ...
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Why does Larmor precession occur in NMR?

Larmor precession is the phenomenon that in NMR the spin (and by default also the magnetic dipole moment) of protons does not line up with the applied magnetic field but rather precesses around this ...
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Is the active mass of every solid and liquid taken to be unity?

I learnt from my textbook and the question/answer - Why is active mass of a pure solid or liquid always taken as unity? that active mass of a solid or liquid is taken to be unity as: $$[A]=\frac n V=\...
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Why does the electrical conductivity increase as the temperature decreases?

I am measuring the dependence of electrical conductivity of ( NaCl and $\ce{CH3COONa}$ solutions with concentration 9g/L) with temperature using conductivity meter. Theoretically the conductivity ...
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Rate constants and their relationship to quantum yields

Question A dye molecule has a singlet excited state lifetime of $\pu{0.85 ns}.$ The quantum yield of triplet formation is $35~\%.$ What is the rate constant for intersystem crossing from the ...
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82 views

Is it possible to have a negative overall activation energy for a whole reaction mechanism?

I am trying to find out correlation for ignition delay for alkane fuels. The activation energy part of the correlation gives me a negative value. For the ignition delay formulation, is it possible to ...
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48 views

Tight binding model with Extended Huckel Approximation

I've been reading Albright's Orbital Interactions in Chemistry. In the chapter on solids, he provided a general approach to find the band structure of a solid state system Now if we are to model a ...
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Tight binding model for nanoparticles as finite systems

I'm still trying to calculate the band structure ab initio for some hypothetical nanoparticles. It seems that I can directly build a tight-binding model by forming Bloch functions, numerically ...
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185 views

Ground state term symbol, why is $L = |M_L|$, if L must be a maximum?

I'm trying to understand how to predict ground state term symbol of atoms. After finding the biggest S, why the biggest L will be $L = |M_L|$, where $M_L = \sum m_l$? I know this rule works to ...
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What is the largest known zero-point energy for a molecule?

I was surprised to find out that the zero-point energy (ZPE) for the ground state of $\ce{BH3}$ is a few thousand $\pu{cm-1}$, because for molecules I usually work with, it's much smaller. Does anyone ...
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Why does internal rotation of ethane give an energy spectrum asymptotically approaching a rotation based on $\nu=1$ rather than $\nu=0$?

I'm a physicist with very little knowledge of chemistry. Recently a chem colleague left a molecular model in my classroom, so I brought it back to her, and as I was walking down the hall with it, a ...
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Rate of cathodic reaction vs Tafel slope

One of my reference engineering books says that for the cathodic protection process (in seawater): Al $\rightarrow$ Al$^{3+}$ + $3e^-$ (anode, setting the protection potential at about -900 mV SCE) ...
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75 views

Why can we know a materials properties by knowing its ground state at 0K - DFT

I have had this doubt ever since I was introduced to DFT. For what I gathered whatever results you obtained with DFT (by using VASP, quantum expresso or any other software) you can say those ...
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182 views

Oscillator strength of a transition

I am trying to compute the oscillator strength in a molecule. Therefore I've got its Energy level values plus both wave functions $\Psi_i$ and $\Psi_j$ for the transition I want to calculate the ...
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84 views

Calculating excitation energies of a molecule

I am trying to calculate the excitation energies for the first three transitions of a molecule which is made up by a chain of k phenyl rings, where k shall be between 1 and 8. The angle between each ...
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125 views

If dG is a state function, why do reversible and irreversible paths differ?

For a reversible process at constant T,P in a closed system with no non-expansion work dG = 0. For an irreversible process under the same conditions, dG < 0. Since dG is a state function I would ...
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Reverse rate coefficient for thermolecular and thermal dissociation reactions

I am an astrophysicist working in exoplanetary atmosphere chemistry right now, in particular modelling the chemical kinetics taking place within the atmosphere. Based on this IOP article, we have that ...
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170 views

Is this a viable method for graphene production?

In a cup of warm water add sugar until it no longer dissolves then add a few spoonfuls more of sugar. Drop in a small amount of graphite powder into the sugar water mixture. Stir it up well. There ...
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The difference between bonding and unpaired single electron radicals

I was wondering as to why would two unpaired single electron radicals form a bond. So, I tried to compute the added ground state energies of two particles in two distinct, yet identical boxes, The ...
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What's the actual difference between Formality and Molarity?

Today, I came across a question: "State the differences, in not less than 5 points, between Formality and Molarity". Using my knowledge, I wrote down 2 points, and stretched it to 3 somehow, but that'...
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How to effectively induce the bending motion of carbon dioxide?

I would like to know how to effectively induce the bending motion of $\ce{CO_2}$ with femtosecond IR lasers. In other words, how to effectively populate bending vibrational states in $\ce{CO_2}$ ...
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172 views

How does the rate determining step determine the overall speed of the reaction if it is the first step in the reaction?

I can imagine it determining the rate of the whole reaction if it is the last step since that means that we will have lots of the reactants needed for the rate determining step, synthesized in earlier ...
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Supercritical fluids polarity

Water is a polar solvent, but in the supercritical fluid state, it is much less polar, I presume because of the cleavage of hydrogen bonds. On the other hand, carbon dioxide is non-polar, but as a ...
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331 views

Enthalpy change of chromate-dichromate reaction

I am a uni study doing chemistry. I have taken a little bit in highschool before, but not in a while. In a (nonassessed) practical, we have to predict how heating a chromate/dichromate solution: $$\...
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How/where can I find a reliable atomic radii table?

I am currently working on a periodic table to include it in a experimental chemistry book and I would like to include non-bonded atomic radii data so it would be easier for the students to learn about ...
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Is there a physical explanation behind the derivation of spectroscopic term symbols?

In deriving the spectroscopic term symbols, one method seems common among several sources, the clearest presentation for me being located here, a derivation of the term symbols for a $d^2$ ion. So, ...
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520 views

Example of an endothermic reaction that can sustain itself for at least an hour?

Recall that in physical chemistry, the spontaneity of a reaction at constant pressure and a given temperature $T$ can be quantified by the Gibbs free energy $$\Delta G = \Delta H - T \Delta S$$ A ...
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247 views

Is the following rate law possible for the given reaction?

A researcher is investigating the following overall reaction: $$\ce{2C + D -> E}$$ The researcher claims the rate law for the reaction is written as follows: $\text{Rate} = k[\ce{C}][\ce{D}]$. Is ...
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491 views

Definition of “Diabatic” vs “Diathermic”

In Atkins' Elements of Physical Chemistry (Sixth Edition) it is written that: walls that permit heating as a mode of transfer of energy are called diathermic and that the converse situation is ...
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281 views

Negative hyperconjugation stabilizes tricyclopentane derivate

As far as I know, negative hyperconjugation means, that we have electrons that are transferred from a p- or $\pi$- to a $\sigma^*$-orbital. In the lecture, we analyzed a TMS-substituted ...
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690 views

Dissociation percentages of N2O4 at different pressures using Gibbs' free energy

\begin{align} \ce{N2O4(g)&<=>2NO2(g)} & \Delta_\mathrm{r}G^\circ &= \pu{4.7 kJ mol^-1} \end{align} Knowing that the standard values for pressure and temperature are $\pu{1 bar}$...
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How to calculate the radius of gyration (Rg) and the molar mass from light scattering data (Rθ and θ/degree)?

I have a homework problem that I don’t have a solution for, so I would like understand how to solve it and to know if my suggested way of solving it is on the right track. The problem is as following: ...
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How could I find the solubility of hydrocarbons such as iso- and n-Butane in liquid Methane?

I am trying to figure out the dissolution capacity of iso and normal butane in methane at very low temperatures (110K). This would allow me to make compositions that prevent freeze out of these ...
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What closure relations can we use in molecular modelling?

Following my question here about the BBGKY hierarchy I was wondering does anyone have any experience in using the method outlined. In particular how would I take an equation off the page and for some ...
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Do extreme homeopathic dilutions still retain quantities of the starting materials?

This Indian Institute of Technology Bombay press release quotes some research papers which claims to prove that homeopathic remedies do retain original substances even when diluted. The paper ...
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290 views

Spectral reflectance identification of types of iron rust

Based on the Wikipedia page about rust, there are red and green types of rust that occur on iron. Red rust is the reaction with oxygen and water and the green with chlorine (in oxygen poor ...
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Radial Distribution Function for a Hard Sphere Gas in the Percus-Yevick Approximation - Is There a Quick Way to Evaluate it Numerically?

The question is as in the title. I know that for a one-component hard-sphere gas, there is an analytic solution in the $\vec{k}$-space (PRA, 5, 939). I know that to obtain the correct solution in $r$...
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How to store distilled water without introducing impurities?

How can I store distilled water without introducing impurities? I'm going to be doing so electrical studies of pure water and ice and I need a way of keeping the water pure during the experiments. ...
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Purity of precipitate in selective precipitation

An aqueous effluent contains $12\ \mathrm{mol\ l^{-1}}$ $\ce{Cd^2+}$ and $10\ \mathrm{mol\ l^{-1}}$ $\ce{Mg^2+}$ as solution of nitrates. Current practice is use $\ce{NaOH}$ to selectively precipitate ...
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Which solvent is good for using SU-8 particle in Optical tweezers?

I'm studying Optical tweezers. I've used Polystyrene for samples. Nowadays, I've got SU-8 pillar. I wanna use that for sample, but its density is heavier than water. I can't use that. So I wanna know ...
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Does product induced poisoning qualify as a rate limiting step?

I have a question about whether a particular situation qualifies as a rate limiting step. I have a catalyst that under normal conditions gets poisoned when products accumulate on the catalyst surface. ...
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Dissolving Time Function for Concrete

So I was just exploring some ideas on my own and am having trouble analytically solving the following: Let $D(n,m,T)$ be the time it takes to dissolve an n x n x n cube of concrete in m molar HcL at ...

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