A first peek into sub-picosecond dynamics of spin energy levels in magnetic biomolecules. Issue 21 (13th May 2019)

• Record Type: Journal Article
• Authors: Rosaleny, Lorena E.; Zinovjev, Kirill; Tuñón, Iñaki; Gaita-Ariño, Alejandro
• Is Part Of: Physical chemistry chemical physics. Volume 21:Issue 21(2019)
• Page Start: 10908
• Page End: 10913
• Publication Date: 2019-05-13
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c9cp01909j
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : Molecular dynamics and crystal field analysis are combined to obtain information about the real-time interaction between the spin energy levels and the dynamics of the molecular structure, at all relevant time scales. 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.