A second-order extension of the Kohn-Sham total energy in density-functional theory (DFT) with respect to charge density fluctuations serves as the foundation for the density functional based tight binding (DFTB) approach.
What is DFTB method?
- The density functional based tight binding (DFTB) electronic structure method was used to study the clusters of bare TiO2 and TiO2 with linked organic ligands modeling polyorganic composites used as photocatalytic materials.
- The results were compared to those obtained from B3LYP/6-31G(d,p) calculations, semiempirical methods PM6 and PM7, and available experimental data.
- It was discovered that the highly scalable DFTB approach produces outcomes that are nearly on the level of theory B3LYP/6-31G(d,p).
- The trans3d set more accurately reproduces the energies of the composite material production in polycondensation processes, but the corrected version of the tiorg DFTB parameter set (tiorg-smooth) performs better for structural parameter estimations.
- The tiorg-smooth and trans3d settings perform better than the matsci set in some way. Studies of adsorption complexes of bare TiO2 clusters can be conducted using the tiorg-smooth and matsci sets.
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The answer is 0.975 L
Volume = mol/Molarity
We have molarity (0.788 M) and we need mol and volume. Let's first calculate number of moles of CaCl2 in 85.3 g:
Molar mass of CaCl2 is sum of atomic masses of Ca and Cl:
Mr(CaCl2) = Ar(Ca) + 2Ar(Cl) = 40 + 2 * 35.45 = 40 + 70.9 = 110.9 g/mol
So, if 110.9 g are in 1 mol, 85.3 g will be in x mol:
110.9 g : 1 mole = 85.3 g : x
x = 85.3 g * 1 mole / 110.9
x = 0.769 moles
Now, calculate the volume:
V = 0.769/0.788
V = 0.975 L
According to Avogadro constant 1 mole = 6.02 x 10^23 what about 9.25 x10 ^21
that is 1 mole x ( 9.25 x10 ^21) / (6.02 x10^23) = 0.0154 moles
Compounds are not formed by accepting electrons. Number 1 and 3 are correct.
Answer:
mass = 242.372 grams
Explanation:
1- getting the number of moles of HCl:
molarity = number of moles of solute / liters of solution
4 = number of moles of HCl / 5.2
number of moles of HCl = 4 * 5.2 = 20.8 moles
2- getting the number moles of magnesium:
From the balanced equation given, we can note that one mole of magnesium is required to react with two moles of HCl. To get the number of moles required to react with 20.8 moles of HCl. we will simply do cross multiplication as follows:
1 mole of Mg ...............> 2 moles of HCl
?? moles of Mg ...........> 20.8 moles of HCl
Number of moles of Mg = 20.8 / 2 = 10.4 moles
3- getting the mass of Mg:
number of moles = mass / molar mass
Using the periodic table, we can find that the molar mass of magnesium is 24.305 grams.
This means that:
10.4 = mass / 24.305
mass = 24.305 * 10.4
mass = 242.372 grams
Hope this helps :)
