Page 1 of 1
51V multiple oxidation states function Chili
Posted: Sun Dec 29, 2024 8:43 pm
by yananwang1991
Dear All,
I just have a quick question, for EPR spectra of vanadium oxide compounds, if I measure the spectra in solution phase under Room temperature,
The function I need for fitting is Chili right?
Thank you.
Re: 51V multiple oxidation states function Chili
Posted: Thu Jan 23, 2025 10:03 pm
by Stefan Stoll
That depends on the rotational correlation time (Sys.tcorr
), i.e. how fast the molecule is tumbling, which in turn depends on how large it is and how viscous the solution is, and on the temperature.
For rapidly tumbling molecules, you can use garlic
, otherwise use chili
. garlic
treats the special case of fast rotational motion and is computationally faster than chili
. chili
has the reference method and works for both fast and slower rotational motions.