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Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex
Published on: July 27, 2022
[Joint rotational analysis of twenty six bands of the H2(80) Se molecule]
1Water Pollution Control Division, Research Centre of Eco-Environmental Science, Chinese Academy of Science, 100085 Beijing.
Abstract:
This paper expressed the theory of Global fit model. Global fit of all known up today rotation-vibration energies of twenty four states of the H2(80) Se molecule had been made, and the corresponding set of 112 parameters, which reproduce the initial 3516 upper energies with the mean accuracy of 10.6 x 10(-3) cm(-1), were obtained. On this base fine rotational structures of the local-mode bands (500, A1) and (401, B2) were analyzed with 252 upper energies, which were analyzed in the normal-molde and local-mode also. In the end, with the results above, joint rotation-vibration energies of twenty six states of H2(80) Se molecule were made, and the corresponding set of 114 parameters obtained, which reproduce the initial 3768 upper energies with the mean accuracy of 9.62 x 10(-3) cm(-1).
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