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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Answer:
0.6 grams of hydrogen are needed to react with 2.75 g of nitrogen.
Explanation:
When hydrogen and nitrogen react they form ammonia.
Chemical equation:
N₂ + 3H₂ → 2NH₃
Given mass of nitrogen = 2.75 g
Number of moles of nitrogen:
Number of moles = mass/ molar mass
Number of moles = 2.75 g / 28 g/mol
Number of moles = 0.098 mol
Now we will compare the moles of nitrogen with hydrogen from balance chemical equation:
N₂ : H₂
1 : 3
0.098 : 3×0.098 = 0.3 mol
Mass of hydrogen:
Mass = number of moles × molar mass
Mass = 0.3 mol × 2 g/mol
Mass = 0.6 g
A would be correct. Hope i helped.
the oxidation reaction between oxygen and sodium produces sodium oxide. In many cases, an element may form more than one oxide.
Explanation:
