simulate epr spectrum of gaseous oxygen

[sasa333]

Hi!

Is it posible simulate O2 gas phase X-band EPR spectrum by EasySpin?

like this (Electron paramagnetic resonance : elementary theory and practical applications. –– 2nd ed.John A. Weil, James R. Bolton.)
FIGURE 7.2 Portion (0.3–1.6) of a simulated field-swept EPR spectrum (9.14456 GHz) of gaseous dioxygen at 100 K (0.1 torr), with limit N<15.
Selected line positions and relevant quantum numbers are given in Table 7.1. [Spectrum produced by Dr. S. Stoll, ETH,Zu¨rich; unpublished data.
The parameters were taken from Ref. 15.(DOI:http://dx.doi.org/10.5169/seals-114405)

I want to use epr spectrum of gaseous oxygen as a field standart/markers in the range 0.7-1.3T.

Sasha

[Stefan Stoll]

Hi Sasha, unfortunately, EasySpin cannot do this. It lacks the operators and Hamiltonian terms associated with the rotational angular momentum, which would be needed for this.