Most one-electron properties vary with changes in molecular conformation. Although the nuclear component remains constant for some of the one-electron property changes and thus the overall change depends only on the electronic change this result is not general. Often the change in the nuclear component dominates the overall change in a molecular property. An analysis of the changes in a number of one-electron properties with changes in molecular geometry in terms of the changes in the nuclear and the electronic components is presented. The inversion of ammonia and the torsion of ethane were chosen as important examples of conformational changes and the changes in molecular one-electron properties studied.
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See e.g. Schaefer, III, H. F.: The electronic structure of atoms and molecules. A survey of rigorous quantum mechanical results. Reading, Mass.: Addison-Wesley 1972
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Goddard, J.D., Csizmadia, I.G. Changes in molecular properties with changes in molecular geometry: A partitioning into electronic and nuclear components. Theoret. Chim. Acta 44, 293–303 (1977). https://doi.org/10.1007/BF00551171
- Molecular one-electron properties, electronic and nuclear components of ∼