Recent questions in Quantum Chemistry

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What is the molecular orbital diagram and electronic configuration for the H2 molecule using the LCAO-MO (Linear Combination of Atomic Orbitals-Molecular Orbital) method?

asked Mar 1 in Quantum Chemistry by TheScientist (138k points)

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What is the vibrational frequency and the infrared spectrum of a water molecule (H2O) in its ground state using the harmonic oscillator model?

asked Mar 1 in Quantum Chemistry by TheScientist (138k points)

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What is the vibrational frequency and the infrared spectrum of water molecule (H2O) using quantum chemistry calculations?

asked Mar 1 in Quantum Chemistry by TheScientist (138k points)

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What is the vibrational frequency and corresponding infrared spectrum of ammonia (NH3) molecule at room temperature?

asked Mar 1 in Quantum Chemistry by TheScientist (138k points)

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What is the standard Gibbs free energy change (in kJ/mol) for the reaction 2H2O (l) -> 2H2 (g) + O2 (g) at 298 K, given that the enthalpy change (ΔH) for the reaction is -483.60 kJ/mol and the entropy change (ΔS) for the reaction is 69.91 J/mol.K?

asked Mar 1 in Quantum Chemistry by TheScientist (138k points)

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What is the rate constant for the reaction A + B → C if the activation energy is 50 kJ/mol and the temperature is 300 K? Also, predict the order of reaction based on the mechanism proposed.

asked Mar 1 in Quantum Chemistry by TheScientist (138k points)

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What is the magnetic moment of a molecule with a given geometry and electron configuration?

asked Mar 1 in Quantum Chemistry by TheScientist (138k points)

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What is the Gibbs free energy change (ΔG) for the reaction NH3(g) + HCl(g) → NH4Cl(s) at standard conditions (298 K and 1 atm)? Show the steps taken to calculate ΔG using quantum chemistry calculations.

asked Mar 1 in Quantum Chemistry by TheScientist (138k points)

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What is the fundamental vibrational frequency and corresponding infrared spectrum of the water molecule (H2O) in its ground state?

asked Mar 1 in Quantum Chemistry by TheScientist (138k points)

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How can we calculate the energy states and optical properties of a semiconductor quantum dot with a 6 nm diameter and a spherical shape using quantum chemistry methods?

asked Mar 1 in Quantum Chemistry by TheScientist (138k points)

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What is the difference in energy between the ground state and first excited state of a H2 molecule using the time-dependent Schrödinger equation and what is the resulting wavelength of light absorbed or emitted during the transition?

asked Mar 1 in Quantum Chemistry by TheScientist (138k points)

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What is the change in entropy (ΔS) when 1 mole of hydrogen gas (H2) reacts with 1 mole of chlorine gas (Cl2) to form 2 moles of hydrogen chloride gas (2HCl) at a temperature of 298 K and a pressure of 1 atm?

asked Mar 1 in Quantum Chemistry by TheScientist (138k points)

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What is the change in enthalpy for the following reaction at room temperature: 2H2(g) + O2(g) -> 2H2O(l) given the bond dissociation energies: H-H: 436 kJ/mol O=O: 498 kJ/mol H-O: 463 kJ/mol

asked Mar 1 in Quantum Chemistry by TheScientist (138k points)

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What is the change in enthalpy (in kilojoules) for the combustion reaction of methane (CH4) at standard conditions (298 K, 1 atm)?

asked Mar 1 in Quantum Chemistry by TheScientist (138k points)

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Using the molecular orbital theory, calculate the bond order and predict the magnetic behavior of carbon monoxide (CO) according to its electronic structure.

asked Mar 1 in Quantum Chemistry by TheScientist (138k points)

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What is the bandgap energy of a CdSe/ZnS core/shell quantum dot with a radius of 2.5 nm? Use the effective mass approximation to calculate the confinement energies. Also, calculate the Bohr radius and compare it to the size of the quantum dot.

asked Mar 1 in Quantum Chemistry by TheScientist (138k points)

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Using quantum chemistry calculations, analyze the effects of solvent polarity on the intermolecular interactions between ethanol and water molecules in a mixture, and explain how it influences the solubility of ethanol in water.

asked Mar 1 in Quantum Chemistry by TheScientist (138k points)

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How can we accurately predict the electronic and magnetic properties of metal-organic frameworks using quantum chemistry methods?

asked Mar 1 in Quantum Chemistry by TheScientist (138k points)

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How to use quantum chemistry methods to accurately predict the electronic and magnetic properties of a selected transition metal complex, considering factors such as ligand field effects, coordination number, oxidation state, and spin state?

asked Mar 1 in Quantum Chemistry by TheScientist (138k points)

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How can we accurately predict the catalytic activity and selectivity of a catalyst using quantum chemical calculations?

asked Mar 1 in Quantum Chemistry by TheScientist (138k points)

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