Questions tagged [quantum-chemistry]
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Charge transfer broadening effect in solid state absorption spectra
What is the range of a broadening effect of a charge transfer absorption? Is it tenth's of eVs or different?
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Fermions in a infinite 1D well and spinorbital
I am learning quantum chemistry. To have a comprehensive understanding of the Slater determinant, I studied the classical problem of two indistinguishable particles in a 1D box with infinite barriers. ...
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What are some good references for periodic Hartree-Fock calculations?
I am looking to implement a Hartree-Fock program to study periodic, condensed matter system, however, I literally cannot find a single reference or example anywhere for how to do this. In the past, I ...
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Other than approximating the total energy of the system, what other information does the Hartree-Fock method provide?
In the Hartree-Fock method, one computes the energy of an interacting quantum-many body system, described by $H$, via taking a non-interacting trial ground state, $|\psi_{\mathrm{HF}}\rangle$, and ...
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Could the scattering of molecules lead to bond compression?
Suppose you were to send a fast moving binary molecule (such as H-H) at another large target atom A such that the molecule is aligned with the direction of its travel towards the target atom. In other ...
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Boron triplet states
Is it possible to achieve the following electron configuration of triplets in Boron, if you were to align the spins by means of electric field, or magnetic field, or just electromagnetic radiation?
[!...
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Difference between GW gap and BSE gap. How does net charge play a role?
The energy gap from BSE (GW-BSE) is just the lowest optical excitation energy.
The energy gap from GW, from what I read, is the electron affinity (energy of adding an electron).
I suppose this means ...
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Total ground state energy calculation of an electron-ion system using plane wave basis sets
Recently I have begun working on a project which involves constructing a "simple" density functional theory (DFT) code using a plane wave basis set in Python. My first step has been to try ...
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Can Hartree-Fock determinant WLOG taken to be real?
For a many-electron Hamiltonian $H$, a Hartree-Fock determinant is a Slater determinant $\Psi$ that minimizes the energy $\frac{\langle\Psi,H\Psi\rangle}{\langle\Psi,\Psi\rangle}$. In general, $\Psi$ ...
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Flatband with our Moire Physics
Is there any material Class available where the lattice vectors are in the order of several nm instead of Angstrom? I am looking for some exotic not well studies lattice class which can be ...
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Why ionization energy of oxygen dips moving from nitrogen to oxygen if the total spin decreased?
How does spin-orbit splitting also affect this or anomalous zeeman effect or decrease in spin when you move from Nitrogen to Oxygen?
Bad Teacher: The addition of the second electron into an already ...
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Placement of nucleons in the shell model for odd-even nuclei
The question I'm trying to answer is this:
What are the spin and parity predicted by the shell model for 37
20Ca (in order of increasing
energy the order of states is [1s1/2
, 1p3/2
, 1p1/2
][1d5/2
, ...
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Conflicts on spin directions in the molecular term symbol for O$_2$
We know that the ground-state electron configuration of O$_2$ is $K K (\sigma_g 2s)^2 (\sigma_u 2s)^2 (\sigma_g 2p_z)^2 (\pi_u 2p_x)^2 (\pi_u 2p_y)^2 (\pi_g 2p_x)^1 (\pi_g 2p_y)^1$. The spins of the ...
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Muonic Hydrogen Dissociation
Is the dissociation energy of a muonic molecular hydrogen ion the same as an ordinary molecular hydrogen ion? Would the cross-section for dissociation be the same as an ordinary molecular hydrogen ion?...
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Exchange Particles for IMF
Quantum field theory describes forces as being mediated by a field (e.g. gluon field for strong force, electromagnetic field for electromagnetic force). These are often modeled as a mediating boson ...
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