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Questions tagged [numerical-analysis]

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3
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0answers
26 views

Factorizing Slater determinant into product of spin-up and spin-down slater determinant

I am reading the book on MONTE CARLO METHODS IN AB INITIO QUANTUM CHEMISTRY by Hammond and Lester. (Chapter 5-Variational Trial Functions, Section 5.3-Hartree Fock and Beyond, Sub-Section 5.3.3 ...
2
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0answers
81 views

Good software/module in python to determine nuclear attraction integral in Slater type orbital basis sets

I am trying to solve a Hamiltonian of one electron and 10 stationary nuclear centers. here, the electron is treated quantum mechanically and nuclear centers are treated classically objects. The ...
2
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1answer
67 views

what is the issue in evaluating two electron integral?

What sort of issue is there in two electron integral in quantum chemistry ? Is it a problem of convergence when we do numerically? Can someone suggest any review article or reference articles which ...
-2
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1answer
201 views

Chemistry - Solutions

Please give me a few hints as to how I can approach this problem A mixture of two miscible volatile ideal liquids P and Q (obeying Raoult’s law) is kept in a vessel (molar ratio of P and Q in the ...
3
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0answers
41 views

Limit to volume change in a discretized mathematical model?

I have set up a mathematical model describing the diffusion of ozone out of a gas bubble. The bubble is surrounded by a thin gas film. So actually, the model describes the diffusion of ozone through ...
2
votes
1answer
71 views

Current in a Concentration Cell

I would like to know if there is a simple function that gives the current as a function of time in a concentration cell. The current is measured in the wire connecting the two terminals of the cell. ...
3
votes
1answer
145 views

How to numerically solve a reaction network with fast equilibrium steps?

For example If I have to solve the following reaction numerically \begin{align} *\ce{ + A(g) &<=>[K1] [A*]} \tag{1}\\ \ce{[A{*}] &<=>[k1][k-1] [B{*}]} \tag{2}\\ \ce{[B*] &&...
0
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1answer
2k views

How to round correctly when calculating the average and standard deviation?

Is my Chemistry book wrong on the significant figures in this exercise? Why did they round to 0.16 instead of 0.1580 ? Also why did they round down the means?
0
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1answer
655 views

Find molar concentration of sodium carbonate dissolved in water

The question is A solution of $\ce{Na2CO3}$ is made by dissolving $5.3~\mathrm{g}$ of the powder in enough water to make $250~\mathrm{mL}$ of solution. Find the molar concentration. I have done ...
5
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4answers
1k views

Does the addition or multiplication rule have precedence deciding the significant figures in 5×5.364? [duplicate]

How many significant figures should be present in the answer of $5\times 5.364$? Addition rule: The result cannot have more digits to the right of the decimal point than either of the original ...
1
vote
1answer
1k views

the number of significant figures

An electronic balance was used to determine that a sample has a mass of 9.00060 g. If the balance's precision is ± 1 mg, what is the correct number of significant figures for this measurement? ...
0
votes
1answer
124 views

How to calculate concentrations and what is the concept of 'mole'?

Say I have a $50~\mathrm{ml}$ solution of a liquid mixture which is $30~\%$ concentrated. Now if I take $20~\mathrm{ml}$ of that liquid out from that mix, what would be the resulting concentration of ...
2
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0answers
58 views

How to define a flame in numerical combustion?

I am running a CFD simulation (computational fluid dynamics) opposed jet case, where a stream of fresh reactants is opposed to a stream of burnt products. I am looking at the effects of stratification ...
1
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1answer
1k views

Propagation of the uncertainty in measurements

The inside dimensions of a box that is cubic is 12.7 cm on each edge with an uncertainty of 0.3 cm. What is the volume of the box? What do you estimate to be the uncertainty in the ...
0
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1answer
4k views

Convert grams of water to steam

I'm working through problems in my textbook. How much heat is required to convert 2.55 g of $\ce{H2O}$ at 28 °C to steam at 100 °C? In simpler problems I've used the fact that $\Delta H_\text{fus} = ...
5
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1answer
4k views

Calculate the number of moles produced per hour per liter of air?

A reaction of importance in the formation of smog is that between ozone and nitrogen monoxide described by $$ \ce{O3(g) + NO(g)->O2(g) + NO2(g)} $$ the rate law for this reaction is: $$ \text{...
10
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1answer
23k views

How do I round a calculation involving both addition/subtraction and multiplication/division to the correct number of significant figures?

I'm just learning about significant figures (sig figs) in my chemistry class, and I'm confused about the rules. An example to my problem: if I had the following expression: $$\left ( \frac{2.378 - 1.2}...