Thank you. Judging from this I would say that the NQI is usually an extremely small effect.
Search found 14 matches
- Fri Jan 08, 2021 1:22 am
- Forum: General forum
- Topic: Quadrupole matrix from electric field gradients
- Replies: 10
- Views: 3515
- Fri Jan 01, 2021 3:22 am
- Forum: General forum
- Topic: Quadrupole matrix from electric field gradients
- Replies: 10
- Views: 3515
Re: Quadrupole matrix from electric field gradients
Yes. It is the same coordinate frame.
I need this constant "X" for 11 B and 14 N for the conversion of V[V/(A2)] into Q[MHz].
Q=X*V
X(11 B) = 0.01636
X(14 N) = 0.02471
Can you confirm these values?
This would solve all my questions.
- Thu Dec 31, 2020 10:34 am
- Forum: General forum
- Topic: Quadrupole matrix from electric field gradients
- Replies: 10
- Views: 3515
Re: Quadrupole matrix from electric field gradients
Would this mean the Q matrix is simply a constant times the V matrix?
- Wed Dec 30, 2020 10:17 am
- Forum: General forum
- Topic: How to use Opt.HybridCoreNuclei?
- Replies: 4
- Views: 1060
Re: How to use Opt.HybridCoreNuclei?
It seems that there is still a problem with the nuclear Zeeman interaction.
I have reported it in the Bugs forum.
- Wed Dec 30, 2020 9:31 am
- Forum: Bugs
- Topic: Nuclear Zeeman artefact?
- Replies: 1
- Views: 4315
Nuclear Zeeman artefact?
In the following simplified example I find that switching from Opt.Method = 'hybrid' (or 'perturb2') to 'matrix' (inclusion of nuclear Zeeman interaction) produces some small peaks a low frequencies. I can not imagine how these should be related to an electronic spin flip. Is this an artefact from t...
- Tue Dec 29, 2020 9:46 am
- Forum: General forum
- Topic: Quadrupole matrix from electric field gradients
- Replies: 10
- Views: 3515
Re: Quadrupole matrix from electric field gradients
I am not completely sure, but I am trying to follow. As far as I understand one would first have to diagonalise the V matrix (EFGs). Then the diagonal Q matrix (nuclear quadrupole) can be calculated from the largest-magnitude eigenvalue and the asymmetry together with the nuclear spin and quadrupole...
- Tue Dec 29, 2020 3:36 am
- Forum: General forum
- Topic: How to include nuclear Zeeman interaction?
- Replies: 5
- Views: 1200
Re: How to include nuclear Zeeman interaction?
Understood. I consider this thread closed.
- Tue Dec 29, 2020 3:23 am
- Forum: General forum
- Topic: How to use Opt.HybridCoreNuclei?
- Replies: 4
- Views: 1060
Re: How to use Opt.HybridCoreNuclei?
This works! Thank you too!
Would it also be possible to use second, instead of first, order perturbation theory for the remaining nuclei?
- Mon Dec 28, 2020 4:35 am
- Forum: General forum
- Topic: How to use Opt.HybridCoreNuclei?
- Replies: 4
- Views: 1060
How to use Opt.HybridCoreNuclei?
In this simple example (see below: an electron interacting with two nitrogen and two boron nuclei), I want to use matrix diagonalisation for the electron and the nitrogens, but perturbation theory for the borons. However it seems that Opt.HybridCoreNuclei = [1 2]; is simply ignored. What do I have t...
- Thu Dec 24, 2020 11:17 am
- Forum: General forum
- Topic: How to include nuclear Zeeman interaction?
- Replies: 5
- Views: 1200
Re: How to include nuclear Zeeman interaction?
I currently have to deal with a system of one electron spin and several quadrupolar nuclei.
Is there any possibility except Opt.Method = 'matrix' to include the nuclear quadrupole interaction?