We estimate the time- and temperature-evolution of spin energy levels in a metallopeptide by combining molecular dynamics with crystal field analysis. Fluctuations of tens of cm−1 for spin energy levels at fs times gradually average out at longer times. We confirm that local vibrations are key in spin dynamics.
L. E. Rosaleny, K. Zinovjev, I. Tuñón and A. Gaita-Ariño, Phys. Chem. Chem. Phys., 2019, 21, 10908 DOI: 10.1039/C9CP01909J
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