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Updated: Apr 8, 2026

Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex
Published on: July 27, 2022
Molecular dynamics of NH3 induced by core-electron excitation
Noelle Walsh1, Anna Sankari, Joakim Laksman
1Division of Synchrotron Radiation Research, Department of Physics, Lund University, Box 118, 22100 Lund, Sweden. noelle.walsh@sljus.lu.se.
Abstract:
Nuclear motion in the N1s(-1)4a core-excited state of ammonia is investigated by studying the angular anisotropy of fragments produced in the decay of the highly excited molecule and compared with predictions from ab initio calculations. Two different fragmentation channels (H(+)/NH2(+) and H(+)/NH(+)/H) reveal complex nuclear dynamics as the excitation photon energy is tuned through the 4a1 resonance. The well-defined angular anisotropy of the fragments produced in the dissociation of the molecular dication species suggests a very rapid nuclear motion and the time scale of the nuclear dynamics is limited to the low fs timescale.
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