Abstract
The relations between the Hellmann-Feynman forces in laboratory fixed (L-) and relative (R-) coordinate systems are clarified. In the usualL-coordinate system, the force is interpreted as force on nucleus, while in theR-coordinate system, it means force on whole particles consisting of the electrons and nuclei of each interacting subsystem. From a perturbation theoretical viewpoint, the concept of the force on whole particles correctly corresponds to the perturbation energy and is superior to the force on the nucleus.
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Koga, T., Nakatsuji, H. The Hellmann-Feynman theorem applied to long-range forces. Theoret. Chim. Acta 41, 119–131 (1976). https://doi.org/10.1007/BF01178072
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DOI: https://doi.org/10.1007/BF01178072