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Scaling In Isoelectronic Molecules, Jerry Goodisman

Chemistry - All Scholarship

A modification of a scaling method introduced for atoms by Ellison enables one to use expectation values calculated for one molecule in calculations of the energy of a second molecule isoelectronic to the first. In going from Hz to Hez2+t,h e results are only fair, but in going from LiF to BeO, the results are suffeciently good to allow prediction of equilibrium distance and several expectation values as well as energy. The dipole moment is a notable exception, which reveals one basic dissimilarity between the two molecules, the ionic character. LiF dissociates to ions, Be0 to neutral atoms, causing our …