All Questions
Tagged with quantum-chemistry energy
45
questions
2
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0
answers
57
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Why is the translational motion left out of the energy eigenvalue in the hydrogen atom?
When solving the hydrogen atom, since we have two particles, the wave function has the form $\psi(\mathbf{q}_1,\mathbf{q}_2)$. Generally, textbooks proceed to demonstrate that an interacting two-...
- 3,684
2
votes
1
answer
57
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Frequency to induce nitrogen inversion
I would like to know how to compute the frequency at which nitrogen inversion happens in ammonia gas at STP. The activation energy for such process is 24.2 kJ/mol, therefore I thought that it is ...
- 41
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votes
1
answer
95
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How to compute solvent reorganization energy in Marcus' non-equilibrium approach?
I try to solve the following equations for some system solvated in the water. The goal is to obtain value in kcal/mol. Unfortunately, I cannot reach the desired output. May someone help me?
The ...
- 103
-1
votes
1
answer
50
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Electron energy shells/ levels
Essentially, I am told electron shell closest to the nucleus is the lowest energy level and subsequent shells have higher energy (I.e. those further from the nucleus).
But..... electrons in the ...
-4
votes
1
answer
28
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Why is there a point of orbits along with quantization in case of energy gaps?
As per my textbook and online sources. The definition of Energy bands I have found is this:
A) Energy levels:
( In a simplified view of an electronic structure of a single atom or isolated molecule.
...
- 412
9
votes
3
answers
1k
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How does an electrons's wave function change when it moves between energy levels?
I'm taking a class on QM and we're simulating the wave function of an electron in a box at the lowest energy level and I'm supposed to change the simulation to show the wave function for the next ...
0
votes
0
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365
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Energy of a molecule using MOs diagram (case of CH4)
I'm trying to find the ground state energy of CH4 in order to compare it with simulations I made. I came across this diagram of energy (not sure it gives the true energies though, if you could confirm....
- 39
1
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58
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Reproducing Hydrogen Molecule Hamiltonian in OpenFermion
I am learning quantum chemistry at the moment and I'm trying to understand the Hamiltonian generated by the OpenFermion package. I'm now stuck at understanding how openfermion calculates the ...
- 11
1
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0
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28
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How to obtain reliable ligand binding energy in QM manner?
I wish to compute the binding energy of the ligand to the known cavity of the receptor.
My idea was to:
Perform docking to the recognized binding site using AutoDock Vina
Export bound ligands and ...
- 139
5
votes
1
answer
335
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How to compute the electronic energy reported by Gaussian from the AlphaOrbitalEnergies?
I followed the instructions on Wolfram Language & System Documentation Center — FCHK (.fchk) to analyze the *.fchk file.
I ran an energy calculation with ...
3
votes
0
answers
85
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State-of-the-art results on molecular vibronic energy calculation
Could someone kindly point me to the latest records in scale, accuracy, or timescale for molecular vibronic energy calculation?
I tried to start with Google Scholar: https://scholar.google.com/scholar?...
- 245
6
votes
2
answers
469
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How is kinetic energy accounted for when describing diatomic bonds with a Morse potential?
The Morse potential can be used to describe the potential energy of the a diatomic bond:
This curve suggests that the lowest state $v = 0$ is the most stable, since it has the lowest potential energy....
- 425
3
votes
0
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149
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CCSD and CISD size consistency problem
I have performed a Gaussian16 calculation to explore the size-consistency problem for the CISD and CCSD methods. The system I am studying is the water dimer and the results are not what I expected at ...
- 161
1
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0
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103
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Maximum number of Spectral Lines "A better quantum model shows that there will be n^2 transitions"?
I was parsing the following post What is the maximum number of emission lines when the excited electron of a H atom in n = 6 drops to ground state? and came across with the reply from @porphyrin.
cite ...
- 11
5
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2
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216
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Is it true that the better the trial function, the better approximation for the energy in variational principle?
While studying the variational principle in McQuarrie's Quantum Chemistry, I came across the following problem: to relate the difference between an approximation $\phi$ and the exact ground-state wave ...
- 686