Recent questions in Quantum Chemistry

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1 answer 61 views

What is the molecular geometry and bond angle of the carbon dioxide molecule (CO2) according to VSEPR theory?

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

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1 answer 73 views

How does the activation energy for an electron transfer reaction vary with temperature? What is the relationship between the rate constant and the activation energy of a redox reaction? How can we predict the direction of electron transfer in a redox reaction?

asked 6 days ago in Quantum Chemistry by SheriPethard (550 points)

+1 vote

1 answer 49 views

Calculate the magnetic susceptibility of water molecule using Quantum Chemistry methods.

asked Jan 23 in Quantum Chemistry by EileenRubin0 (690 points)

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1 answer 56 views

Calculate the magnetic susceptibility (in cm3 mol-1) of a molecule with the following quantum numbers: S=1, L=2, and J=3/2 in the presence of an external magnetic field of 0.5 T.

asked Jan 23 in Quantum Chemistry by ShayneSharro (530 points)

0 votes

1 answer 46 views

Calculate the magnetic properties (magnetic dipole moment, total angular momentum, and g-tensor) of a water molecule using quantum chemical methods and compare them with the experimental values.

asked Jan 23 in Quantum Chemistry by RandiKalb64 (490 points)

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1 answer 51 views

Calculate the HOMO-LUMO gap of a conjugated polymer consisting of 50 monomers, assuming that the polymer is periodic in the z-direction, using a density functional theory (DFT) program of your choice. Also, determine the absorption spectrum of the polymer in the UV-vis region, and predict its color in solution.

asked Jan 23 in Quantum Chemistry by JorgDesir647 (660 points)

0 votes

1 answer 45 views

Calculate the HOMO-LUMO energy gap of a conjugated polymer with a repeating unit of poly(p-phenylene vinylene) (PPV) using quantum chemical methods (such as Density Functional Theory) and determine whether the polymer is expected to exhibit optoelectronic activity in the visible region of the electromagnetic spectrum.

asked Jan 23 in Quantum Chemistry by VeraDrew6824 (330 points)

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1 answer 43 views

Calculate the electronic energy levels and absorption spectra of a quantum dot composed of CdSe with a diameter of 5 nanometers and compare it to a quantum well with the same dimensions. Which structure would have a higher bandgap energy and why?

asked Jan 23 in Quantum Chemistry by JTFAngelica (410 points)

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1 answer 49 views

Calculate the electronic and optical properties such as bandgap energy, Exciton binding energy, and absorption coefficient of a CdSe quantum dot having a diameter of 3.5 nm using Density Functional Theory.

asked Jan 23 in Quantum Chemistry by CurtisMontal (450 points)

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1 answer 51 views

Calculate the bond angles and molecular geometry of the methane (CH4) molecule by using quantum chemistry principles.

asked Jan 23 in Quantum Chemistry by GraigHardiso (730 points)

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1 answer 33 views

Calculate the band gap and optical absorption spectrum of a graphene monolayer using quantum chemical calculations and compare it with that of a MoS2 monolayer. Which material would be more suitable for optoelectronic devices? Explain your reasoning.

asked Jan 23 in Quantum Chemistry by Nate50Q22179 (370 points)

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1 answer 38 views

Assuming that the student has knowledge about the harmonic oscillator model, the problem could be:Calculate the molecular vibrational frequencies and corresponding infrared spectra of a carbon monoxide (CO) molecule using the harmonic oscillator model. Given the following bond lengths and force constants:- Bond length of the CO bond in the ground state: 1.128 angstroms- Force constant of the CO bond in the ground state: 1880 N/m

asked Jan 22 in Quantum Chemistry by TereseTalbot (630 points)

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Recent questions in Quantum Chemistry

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