Recent questions in Quantum Chemistry

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How do the electronic and optical properties of a nanomaterial change as its size decreases? Using quantum chemistry calculations, determine the change in band gap and plasmon resonance frequency of a gold nanoparticle as it decreases from 50 nm to 5 nm in diameter.

asked 5 days ago in Quantum Chemistry by ChongChadwic (410 points)

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1 answer 34 views

How do the electronic properties of a metallic nanoparticle change as its size decreases from bulk to the nanoscale, and how does this affect its optical properties, such as its absorption and scattering of light?

asked 5 days ago in Quantum Chemistry by AlejandraHal (590 points)

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1 answer 62 views

How do the electronic properties of graphene change as the number of layers increase, and how does this affect its optical properties?

asked 5 days ago in Quantum Chemistry by JustineDez22 (470 points)

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1 answer 61 views

Using computational methods, calculate the standard enthalpy of formation and the standard entropy of CH4(g) at 298 K. How does the calculated enthalpy and entropy values compare to the experimental values? Provide a possible explanation for any discrepancies between the two values.

asked 5 days ago in Quantum Chemistry by JimmyBecker9 (350 points)

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1 answer 58 views

What is the standard enthalpy of formation (∆H°f) of ethane (C2H6) at room temperature (298K)? Use quantum chemistry calculations to determine the ∆H°f of ethane and compare it to literature values. Does your calculation agree with the literature values?

asked 5 days ago in Quantum Chemistry by LupeBeane933 (630 points)

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1 answer 32 views

Calculate the standard enthalpy of formation for methane gas using quantum chemistry calculations.

asked 5 days ago in Quantum Chemistry by Twyla390140 (560 points)

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1 answer 41 views

What is the effect of size and shape on the electronic and optical properties of gold nanoparticles? Perform quantum chemical calculations to compare and contrast the properties of spherical and triangular shaped gold nanoparticles with diameters ranging from 3 to 15 nm.

asked 5 days ago in Quantum Chemistry by DesireeLocka (470 points)

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1 answer 35 views

What is the calculated vibrational frequency of the carbon-oxygen double bond in the molecule ethylene oxide, and how does this frequency compare to the corresponding frequency for a single carbon-oxygen bond? Use quantum chemical calculations to determine the infrared spectra for both bonds, and explain the differences in the spectra.

asked 5 days ago in Quantum Chemistry by MarilouArnde (440 points)

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1 answer 46 views

What is the standard enthalpy change for the combustion of methane (CH4) gas to form carbon dioxide (CO2) gas and water (H2O) at 298 K? Use quantum chemistry calculations to determine the necessary thermodynamic properties of CH4, CO2, and H2O to solve the problem.

asked 5 days ago in Quantum Chemistry by FinnLod12299 (470 points)

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1 answer 54 views

Calculate the standard enthalpy of formation (ΔHf°) for hydrogen peroxide using quantum chemistry calculations.

asked 5 days ago in Quantum Chemistry by CassieLeonsk (470 points)

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1 answer 36 views

Calculate the standard enthalpy of formation (\Delta H_{f}^{\circ}) for Carbon dioxide (CO_2) using quantum chemical calculations.

asked 5 days ago in Quantum Chemistry by GilbertKroll (690 points)

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1 answer 56 views

What is the standard enthalpy change (∆H°) for the reaction: 2H2O(l) + 2O2(g) → 4H2O(l) at 25°C? Calculate the value using quantum chemical methods and compare it to the experimental value.

asked 5 days ago in Quantum Chemistry by RafaelaEngel (610 points)

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1 answer 55 views

What is the theoretical electronic band gap of a newly synthesized perovskite material with the chemical formula ABX3? Calculate the electronic band gap using a computational method such as density functional theory (DFT) and compare it with the experimental value to assess the accuracy of the computational approach.

asked 5 days ago in Quantum Chemistry by KenZbk24359 (510 points)

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1 answer 46 views

What vibrational frequencies and infrared spectra results would be obtained for the molecule acetic acid (CH3COOH) using the quantum mechanical method of calculation?

asked 5 days ago in Quantum Chemistry by Bradley53M38 (490 points)

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1 answer 44 views

What is the predicted rate and mechanism of the reaction between methane and chlorine gas at 25°C in the gas phase using quantum chemical calculations?

asked 5 days ago in Quantum Chemistry by AlvaroZyl417 (470 points)

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1 answer 64 views

How does the addition of nitrogen atoms affect the electronic and optical properties of a graphene sheet? Calculate the bandgap and absorption spectra of a graphene sheet with varying nitrogen concentration using quantum chemical calculations.

asked 5 days ago in Quantum Chemistry by LazaroR32061 (290 points)

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1 answer 71 views

What are the vibrational frequencies and IR spectra of carbon dioxide (CO2) molecule calculated using quantum chemical methods?

asked 5 days ago in Quantum Chemistry by AntonKennion (370 points)

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1 answer 51 views

How does the energy profile diagram for a chemical reaction provide insight into the predicted reaction rate and mechanism?

asked 5 days ago in Quantum Chemistry by EbonyVanderb (470 points)

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1 answer 5 views

What are the advantages and limitations of using quantum algorithms for simulating chemical reactions compared to classical algorithms? Provide a detailed explanation of the different quantum algorithms used for simulating chemical systems and their efficiency in terms of time and resources needed for computation. Additionally, analyze how quantum computing can be used to achieve significant breakthroughs in the understanding and design of new materials with unique, desirable properties.

asked 5 days ago in Quantum Chemistry by MahaliaLinds (550 points)

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1 answer 37 views

How does the activation energy impact the rate of electron transfer in a redox reaction? Please provide an example.

asked 5 days ago in Quantum Chemistry by MargieSelph6 (470 points)

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