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THE FORCES OPERATIVE IN HOMONUCLEAR DIATOMIC MOLECULES

1963; NRC Research Press; Volume: 41; Issue: 9 Linguagem: Inglês

10.1139/v63-334

1480-3291

Richard F. W. Bader,

Inorganic and Organometallic Chemistry

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.