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- W2022402485 abstract "The electron densities obtained from the S.C.F. wave functions determined by Ransil for some first-row homonuclear diatomic molecules are tested through a calculation of the forces acting on the nuclei. None of the density functions (for Li 2 , Be 2 , C 2 , N 2 , and F 2 ) give the required condition of electrostatic equilibrium, the departure from a nonzero force increasing with increasing nuclear charge. Adverse atomic polarizations are shown to be primarily responsible for these results, and in particular for the surprising result that the density in the 3σ g orbital of N 2 and F 2 actually exerts a force tending to separate the molecule into atoms." @default.
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- W2022402485 date "1963-09-01" @default.
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- W2022402485 title "THE FORCES OPERATIVE IN HOMONUCLEAR DIATOMIC MOLECULES" @default.
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- W2022402485 doi "https://doi.org/10.1139/v63-334" @default.
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