Recent questions in Quantum Chemistry

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How can quantum chemistry be used to predict the rate and mechanism of a specific chemical reaction?

asked 8 hours ago in Quantum Chemistry by FlynnO086966 (350 points)

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1 answer 22 views

How can quantum chemistry be used to predict the electronic and magnetic properties of a specific topological material and what are the implications of these properties on the material's behavior and potential applications?

asked 8 hours ago in Quantum Chemistry by Mallory7392 (570 points)

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How can quantum chemistry be used to predict the catalytic activity and selectivity of a given chemical reaction?

asked 8 hours ago in Quantum Chemistry by SheritaCamp (390 points)

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How can quantum chemistry be applied to enhance the development of quantum computing technology? Specifically, what quantum algorithms are being developed in the study of quantum information processing, and how can they be optimized using quantum chemical simulations?

asked 8 hours ago in Quantum Chemistry by LoriMallard3 (590 points)

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1 answer 25 views

How can one utilize the principles of quantum chemistry to accurately predict the electronic and magnetic properties of metal-organic frameworks?

asked 8 hours ago in Quantum Chemistry by DellaBlaine0 (450 points)

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How can first principles calculations be used to predict the electronic and magnetic properties of topological materials and provide insights into their potential applications in spintronics and quantum computing?

asked 10 hours ago in Quantum Chemistry by DorcasBlaylo (690 points)

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1 answer 24 views

How can computational methods in quantum chemistry be used to predict the catalytic activity and selectivity of a particular catalyst for a specific chemical reaction?

asked 10 hours ago in Quantum Chemistry by NealWooldrid (610 points)

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1 answer 27 views

How can computational methods be used to predict the catalytic activity and selectivity of a particular catalyst for a given chemical reaction in quantum chemistry?

asked 10 hours ago in Quantum Chemistry by SPZSonia7388 (450 points)

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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 1 day ago in Quantum Chemistry by HJREarl88961 (430 points)

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1 answer 20 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 1 day ago in Quantum Chemistry by LeonShimp55 (550 points)

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1 answer 25 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 1 day ago in Quantum Chemistry by SheenaIverso (590 points)

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1 answer 26 views

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

asked 1 day ago in Quantum Chemistry by MelissaCrain (450 points)

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

asked 1 day ago in Quantum Chemistry by EveretteBear (290 points)

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1 answer 26 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 1 day ago in Quantum Chemistry by SusanBellew (510 points)

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1 answer 24 views

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

asked 1 day ago in Quantum Chemistry by FaustoAllen (350 points)

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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 1 day ago in Quantum Chemistry by Mozelle44F33 (870 points)

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1 answer 40 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 1 day ago in Quantum Chemistry by CorinaBrower (610 points)

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1 answer 23 views

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

asked 1 day ago in Quantum Chemistry by CooperLovegr (370 points)

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1 answer 26 views

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

asked 1 day ago in Quantum Chemistry by LidiaScoggin (210 points)

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1 answer 37 views

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

asked 1 day ago in Quantum Chemistry by VilmaOlivas5 (430 points)

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