Self-consistent molecular hartree—fock—slater calculations. IV. On electron densities,spectroscopic constants and proton affinities of some small molecules |
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Authors: | W Heijser ATh Van Kessel EJ Baerends |
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Institution: | Scheikundig Laboratorium der Vrije Universiteit, De Boelelaan 1083, Amsterdam, The Netherlands |
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Abstract: | The use of the Xα exchange approximation in calculations on small molecules is studied. Electron densities are very similar to Hartree—Fock densities, as judged from density difference maps. The statistical total energy, EXα, is used in order to calculate ReBe, ω3 and De of a series of diatomic molecules. The agreement with experiment is again similar to that in Hartree—Fock calculations. Proton affinities can also be calculated very well. The Hartree—Fock—Slater and Hartree—Fock models show on the whole very analogous behaviour. These results are obtained by using accurate, unapproximated, potentials and densities. |
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