Recent questions in Quantum Chemistry

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1 answer 110 views

Given the molecular formula of a diatomic molecule (A2), how can we use calculation of molecular orbitals to determine the bond order and predict the bond length?

asked Feb 4 in Quantum Chemistry by MarciaBrooke (1.8k points)

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1 answer 64 views

For a given organic molecule with a Lewis structure, what is the frequency of infrared radiation that would induce the greatest change in the dipole moment of the molecule?

asked Feb 4 in Quantum Chemistry by AllanKew2295 (2.0k points)

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1 answer 100 views

Determine the vibrational frequencies and corresponding infrared spectra for a water molecule (H2O) using quantum chemistry calculations. Explain the observed peaks in the IR spectra in terms of the vibrational modes of the molecule.

asked Feb 4 in Quantum Chemistry by KWFErin73234 (1.9k points)

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1 answer 101 views

Determine the molecular geometry and bond angles of a water molecule using the Valence Shell Electron Pair Repulsion (VSEPR) theory.

asked Feb 4 in Quantum Chemistry by DomenicAsbur (2.1k points)

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1 answer 67 views

Determine the molecular geometry and bond angles for the molecule CF4 using the VSEPR theory.

asked Feb 4 in Quantum Chemistry by JanellLunsfo (2.0k points)

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1 answer 65 views

Determine the HOMO and LUMO energies of the ethylene molecule using a molecular orbital calculation, and predict whether the molecule has any potential for conjugation.

asked Feb 4 in Quantum Chemistry by BeatrisSanfo (1.7k points)

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1 answer 85 views

Determine the bond angles in a water molecule using the principles of Quantum Chemistry.

asked Feb 4 in Quantum Chemistry by FerminClatte (1.8k points)

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1 answer 37 views

Considering a molecule with a known ground state configuration, how can one determine the electronic excited states and their corresponding optical properties using computational methods in quantum chemistry?

asked Feb 3 in Quantum Chemistry by LillianaY16 (1.7k points)

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1 answer 89 views

Calculate the wavelength of light that must be absorbed for an electron in a hydrogen atom to transition from the n=3 to n=2 energy level, using the equation for energy of a hydrogen atom: E = -13.6/n^2 eV and the Planck constant, h = 6.626 × 10^-34 J s.

asked Feb 3 in Quantum Chemistry by CorneliusMen (2.2k points)

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1 answer 84 views

Calculate the vibrational frequencies and predict the infrared spectrum of methane (CH4) using quantum chemical methods.

asked Feb 3 in Quantum Chemistry by CandelariaFe (1.6k points)

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1 answer 57 views

Calculate the vibrational frequencies and infrared spectra for a molecule of carbon dioxide (CO2) using quantum chemistry methods.

asked Feb 3 in Quantum Chemistry by NorineFelici (1.8k points)

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1 answer 93 views

Calculate the vibrational frequencies and corresponding infrared spectra of HF molecule using quantum mechanical methods.

asked Feb 3 in Quantum Chemistry by Agustin3989 (1.7k points)

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1 answer 67 views

Calculate the vibrational frequencies and corresponding infrared spectra of carbon dioxide gas (CO2) using quantum chemical methods.

asked Feb 3 in Quantum Chemistry by WUWTaylor875 (1.7k points)

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1 answer 75 views

Calculate the standard molar entropy change for the reaction: 2 SO2(g) + O2(g) → 2 SO3(g) at 298 K, given the following standard molar entropies: ΔS°(SO2(g)) = 248.2 J K^-1 mol^-1 ΔS°(O2(g)) = 205.0 J K^-1 mol^-1 ΔS°(SO3(g)) = 256.2 J K^-1 mol^-1

asked Feb 3 in Quantum Chemistry by WilburnMcCor (1.8k points)

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1 answer 78 views

Calculate the standard molar entropy change (∆S°) at 298 K for the reaction: 2H2 (g) + O2 (g) → 2H2O (l) given that the standard molar enthalpy change (∆H°) for this reaction is -572 kJ/mol.

asked Feb 3 in Quantum Chemistry by MaryellenGra (2.1k points)

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1 answer 80 views

Calculate the standard molar enthalpy change for the following reaction using quantum chemistry and compare it with the literature value: 2H2(g) + O2(g) -> 2H2O(g) Literature Value: -572 kJ/mol

asked Feb 3 in Quantum Chemistry by KrystleFarth (1.7k points)

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1 answer 76 views

Calculate the standard enthalpy change of the reaction NH3(g) + 2O2(g) → NO2(g) + 3H2O(l) at 25°C, given that the standard enthalpies of formation of NH3(g), O2(g), NO2(g) and H2O(l) are -46.11 kJ/mol, 0 kJ/mol, 33.18 kJ/mol and -285.8 kJ/mol, respectively.

asked Feb 3 in Quantum Chemistry by ElenaBriscoe (2.1k points)

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1 answer 64 views

Calculate the standard enthalpy change of the reaction between hydrogen gas and chlorine gas to form hydrogen chloride gas using the bond enthalpy values for H-H, Cl-Cl and H-Cl bonds.

asked Feb 3 in Quantum Chemistry by SenaidaDelac (1.8k points)

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1 answer 89 views

Calculate the standard enthalpy change for the reaction: CH4(g) + 2O2(g) -> CO2(g) + 2H2O(g) Given the necessary bond enthalpies are: C-H = 411 kJ/molO=O = 495 kJ/molO-H = 463 kJ/molC=O = 799 kJ/mol.

asked Feb 3 in Quantum Chemistry by CathrynMacMa (2.5k points)

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1 answer 71 views

Calculate the standard enthalpy change for the following reaction at 298 K:Mg(s) + 2HCl(aq) → MgCl2(aq) + H2(g)

asked Feb 3 in Quantum Chemistry by Cathern2110 (2.0k points)

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