The Hellmann-Feynman theorem applied to long-range forces |
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Authors: | Toshikatsu Koga Hiroshi Nakatsuji |
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Affiliation: | (1) Department of Hydrocarbon Chemistry Faculty of Engineering, Kyoto University, Kyoto, Japan |
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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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Keywords: | Hellmann-Feynman theorem Long-range forces Perturbation theory |
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