Search found 8 matches

by seradır
Sun Mar 05, 2023 10:31 pm
Forum: General forum
Topic: 51V EPR simulation
Replies: 5
Views: 3586

Re: 51V EPR simulation

I am also facing the same baseline issues (left baseline and right baseline are not zero). It will be helpful if someone can help me regarding this type of baseline correction. In my opinion, If it considered that there is linear decrease on the above EPR spectra, one can use "originlab" ...
by seradır
Thu Feb 17, 2022 4:10 pm
Forum: General forum
Topic: levelsplot with two site?
Replies: 3
Views: 3030

Re: levelsplot with two site?

Thank you for your reply.

I tried this. At this case, I should define the position(coordinate) of second site in the ES code. I was looking for an easy method.I realize that levelsplot doesnt contain 'Exp'. So it doesnt know any site of monoclinic cell unless i define.

by seradır
Mon Feb 14, 2022 1:13 am
Forum: General forum
Topic: levelsplot with two site?
Replies: 3
Views: 3030

levelsplot with two site?

I want to demonstrate energy level diagram ( levelsplot ) of two paramagnetic site in the monoclinic cell (C2h). I calculated resonance signals of site1 (Fig. a) and site2 (Fig. c) with " pepper " function. I used separately "Opt.Sites=[1]" and "Opt.Sites=[2]" to show s...
by seradır
Tue Feb 08, 2022 5:49 pm
Forum: General forum
Topic: Orientation of Molecular Frame and choosing unique axis in Monoclinic
Replies: 5
Views: 3609

Re: Orientation of Molecular Frame and choosing unique axis in Monoclinic

I run my codes with v5.2.35. Well! Thanks.

I realized now that monoclinic unique axis choice for old version (v5.2.33):
C2h: (C2‖Z), not Y
P211: (C2‖Y)
P121: (C2‖Y)
P112: (C2‖Y)

by seradır
Fri Feb 04, 2022 5:05 pm
Forum: General forum
Topic: "High-order zfs parameter" at esfit?
Replies: 3
Views: 2912

Re: "High-order zfs parameter" at esfit?

Great! Thank you very much.

Sometimes, we need to adjust CrystalOrientation euler angles because of misalignment (1-3 degrees) in experiment procedure. Can we change these angles at esfit?

by seradır
Fri Feb 04, 2022 6:53 am
Forum: General forum
Topic: "High-order zfs parameter" at esfit?
Replies: 3
Views: 2912

"High-order zfs parameter" at esfit?

Hi I want to fit my spectra by using esfit to get crystal field parameter. I prefer to use "High-order zfs" parameters ( B20,B22,B21,B40,.. ) instead of zfs parameters (D,E). How can modify? Maybe, Can it be done with using " user-defined simulation function " ? ES codes: clear ...
by seradır
Wed Feb 02, 2022 4:10 pm
Forum: General forum
Topic: Orientation of Molecular Frame and choosing unique axis in Monoclinic
Replies: 5
Views: 3609

Re: Orientation of Molecular Frame and choosing unique axis in Monoclinic

Thank you very much for your valuable advices. From EasySpin Documents ( https://easyspin.org/easyspin/documentation/frames.html , see Monoclinic point group at "Crystal Frame" section), the direction of unique axis depend on choosing point group (P211, P121, P112). So, Can we expect for E...
by seradır
Sun Jan 30, 2022 1:38 pm
Forum: General forum
Topic: Orientation of Molecular Frame and choosing unique axis in Monoclinic
Replies: 5
Views: 3609

Orientation of Molecular Frame and choosing unique axis in Monoclinic

Hi . I want to simulate paramagnetic center (S=5/2) in monoclinic crystal structure (C 2h ) to extract crystal field parameters (B 22 ,B 20 ,B 21 ,...). I anticipate that the structure exhibits orthorhombic symmetry. According to the literature, the total ZFS (Zero field splitting) Hamiltonian can ...