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Abstract <p>A method of preparing tomographic images of multielectron (molecular) systems is theoretically substantiated. According to the current concepts, spin-spin coupling between resonating nuclei manifested in the NMR spectra is due to the electron motion inside the space of the molecule. Thus, it can be assumed that the interaction-containing space corresponds to the molecule′s size. Modern high-resolution NMR spectrometers allow studying low-energy (&lt;1&#xa0;Hz) interactions. From the experimental viewpoint, the inherently incorrect<i> J</i>&#xa0;→&#xa0;<i>F</i>(<i>r</i>,&#xa0;θ,&#xa0;φ,&#xa0;<i>E</i>) inverse problem should be solved. At the first stage, points of space occupied by some molecular (multielectron) system can be visualized using spin-spin coupling constants. At the next stage, tomographic images can be obtained from the calculated “exact” wave functions. This requires quite powerful computers and corresponding software programs. We propose a block diagram of a device for implementing a theoretically substantiated fundamentally new method of retrieving information about the spatial structure of substance at the molecular level.</p>

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“Tomographic” Imaging of Molecules Based on Spin-Spin Coupling Between Resonating Nuclei of Their Atoms

  • 期刊论文

  • 发表日期：

    2025年12月1日

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  • V. K. Voronov

摘要

Abstract

A method of preparing tomographic images of multielectron (molecular) systems is theoretically substantiated. According to the current concepts, spin-spin coupling between resonating nuclei manifested in the NMR spectra is due to the electron motion inside the space of the molecule. Thus, it can be assumed that the interaction-containing space corresponds to the molecule′s size. Modern high-resolution NMR spectrometers allow studying low-energy (<1 Hz) interactions. From the experimental viewpoint, the inherently incorrect J → F(r, θ, φ, E) inverse problem should be solved. At the first stage, points of space occupied by some molecular (multielectron) system can be visualized using spin-spin coupling constants. At the next stage, tomographic images can be obtained from the calculated “exact” wave functions. This requires quite powerful computers and corresponding software programs. We propose a block diagram of a device for implementing a theoretically substantiated fundamentally new method of retrieving information about the spatial structure of substance at the molecular level.