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A first peek into sub-picosecond dynamics of spin energy levels in magnetic biomolecules
Lorena E Rosaleny1, Kirill Zinovjev2, Iñaki Tuñón2
1Departament de Química Física, Universitat de València, 46100 Burjassot, Spain. gaita@uv.es and Instituto de Ciencia Molecular, Universitat de València, 46980 Paterna, Spain.
Abstract:
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.
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