Recent questions in Quantum Chemistry

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1 answer 111 views

How does the change in reaction conditions, such as temperature and pH, affect the rates of electron transfer processes and redox reactions in solution?

asked Jan 31 in Quantum Chemistry by RemonaPinto (1.8k points)

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1 answer 91 views

How do changes in molecular geometry affect the calculation of magnetic properties in molecules and materials using quantum chemistry?

asked Jan 31 in Quantum Chemistry by RichelleVerr (2.1k points)

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1 answer 91 views

How do changes in the ligand structure affect the electronic and magnetic properties of transition metal complexes and how can these changes be predicted using computational methods in quantum chemistry?

asked Jan 31 in Quantum Chemistry by GeraldoSuffo (2.2k points)

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1 answer 105 views

What is the electronic configuration and molecular orbital diagram for the carbon monoxide (CO) molecule?

asked Jan 31 in Quantum Chemistry by WilburGuerre (2.3k points)

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1 answer 136 views

What is the vibrational frequency and infrared spectrum of carbon dioxide molecule using the quantum mechanical approach and how does it compare to the experimental data?

asked Jan 31 in Quantum Chemistry by LethaWinfrey (1.7k points)

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1 answer 114 views

What is the vibrational frequency and infrared spectrum of the carbon dioxide (CO2) molecule using Quantum Chemistry calculations and which type of vibrational modes does it demonstrate?

asked Jan 31 in Quantum Chemistry by Alexis87J090 (1.6k points)

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1 answer 87 views

What are the molecular vibrational frequencies and infrared spectra of a carbon dioxide molecule? Using the principles of quantum chemistry, calculate and interpret the IR spectra of CO2, highlighting the key vibrational modes and their respective frequencies.

asked Jan 31 in Quantum Chemistry by FlorianRegis (2.0k points)

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1 answer 78 views

What would be the vibrational frequencies and infrared spectra of a methane (CH4) molecule, calculated using quantum chemistry methods?

asked Jan 31 in Quantum Chemistry by Joey98948916 (1.5k points)

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1 answer 101 views

How can we calculate the HOMO-LUMO gap and absorption spectrum of a specific conjugated polymer using quantum chemical methods?

asked Jan 31 in Quantum Chemistry by ErikGendron8 (1.4k points)

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1 answer 73 views

How do we calculate the electronic and optical properties of perovskite materials using quantum chemistry methods such as density functional theory (DFT) and time-dependent DFT?

asked Jan 31 in Quantum Chemistry by Ina75H680861 (2.0k points)

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1 answer 91 views

What is the electronic structure and molecular geometry of benzene, and how can it be determined using quantum chemical calculations?

asked Jan 31 in Quantum Chemistry by AlfredLamb10 (2.1k points)

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1 answer 112 views

How do the electronic and optical properties of a nanomaterial change as the size of the nanoparticle is decreased? Using quantum chemistry calculations, determine the relationship between the nanoparticle size and its electronic and optical properties.

asked Jan 31 in Quantum Chemistry by GlenCaringto (2.1k points)

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1 answer 101 views

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 Jan 31 in Quantum Chemistry by CletaF793120 (2.8k points)

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1 answer 84 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 Jan 31 in Quantum Chemistry by DebFannin623 (1.8k points)

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1 answer 105 views

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

asked Jan 31 in Quantum Chemistry by ErikGendron8 (1.4k points)

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1 answer 105 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 Jan 31 in Quantum Chemistry by TillyBbd3251 (2.3k points)

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1 answer 116 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 Jan 31 in Quantum Chemistry by PeteWirtz263 (2.1k points)

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1 answer 71 views

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

asked Jan 31 in Quantum Chemistry by JoannKinne38 (1.4k points)

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1 answer 99 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 Jan 31 in Quantum Chemistry by RaulGalway75 (2.1k points)

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1 answer 85 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 Jan 31 in Quantum Chemistry by ChandraPicke (1.7k points)

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