Recent questions in Quantum Chemistry

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1 answer 138 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 Jan 31 in Quantum Chemistry by XHQMikel9006 (2.0k points)

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1 answer 119 views

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

asked Jan 31 in Quantum Chemistry by KristalDmb02 (1.6k points)

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1 answer 111 views

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

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

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1 answer 171 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 Jan 31 in Quantum Chemistry by JonasHaller8 (1.5k points)

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1 answer 135 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 Jan 31 in Quantum Chemistry by VictorR1855 (2.2k points)

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1 answer 104 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 Jan 31 in Quantum Chemistry by BlairMorrill (1.9k points)

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1 answer 137 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 Jan 31 in Quantum Chemistry by ReinaldoAlng (1.8k points)

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1 answer 136 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 Jan 31 in Quantum Chemistry by AnibalX1615 (2.1k points)

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1 answer 156 views

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

asked Jan 31 in Quantum Chemistry by JoycelynFran (2.7k points)

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1 answer 131 views

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

asked Jan 31 in Quantum Chemistry by ClairWaite7 (1.8k points)

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1 answer 74 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 Jan 31 in Quantum Chemistry by MarioGgq4193 (2.4k points)

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1 answer 110 views

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

asked Jan 30 in Quantum Chemistry by AshleighFleg (2.1k points)

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1 answer 159 views

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

asked Jan 30 in Quantum Chemistry by BradCrandall (2.5k points)

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1 answer 151 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 Jan 30 in Quantum Chemistry by ChongLigon1 (2.0k points)

+1 vote

1 answer 94 views

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

asked Jan 23 in Quantum Chemistry by PearlEaston (2.3k points)

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1 answer 104 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 Miguel37A006 (2.3k points)

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1 answer 71 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 HarleyOreill (1.9k points)

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1 answer 106 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 KraigFeldman (2.2k points)

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1 answer 84 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 CandelariaFe (1.6k points)

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1 answer 90 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 JosetteSarto (2.0k points)

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