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- W1791336175 abstract "We show that even when the nuclear motion is quantum mechanically described, the energy of a molecular state can be exactly expressed as a sum of terms, each one related to a nuclei of the molecule. This is a generalization of a similar result obtained by Politzer and Parr for the case in which the nuclei are in fixed positions. In fact, the nuclear motion is exactly taken into account through a modified screening function derivative evaluated on each nucleus of the molecule. We discuss how the screening function derivatives corresponding to the fixed nuclei case relate to those which take into account the nuclear motion. A simple relation between these two arises in the so-called crude Börn–Oppenheimer approximation." @default.
- W1791336175 created "2016-06-24" @default.
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- W1791336175 date "1989-03-01" @default.
- W1791336175 modified "2023-09-23" @default.
- W1791336175 title "The energy of a molecule as a sum of terms related to its nuclei when the nuclear motion is quantum mechanically described*" @default.
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- W1791336175 doi "https://doi.org/10.1002/qua.560350308" @default.
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