Electron momentum density distribution in homonuclear diatomic molecules |
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Authors: | A. Rozendaal E.J. Baerends |
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Affiliation: | Scheikundig Laboratorium der Vrije Universiteit, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands |
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Abstract: | Individual orbital contributions to the electron momentum densities of first-row homonuclear diatomic molecules are discussed. It is shown that the nodal surfaces in the orbital EMDs arise from a diffraction factor with both geometric and electronic components. The positions of the nodal surfaces convey information on the electronic structure. The results are illustrated with a Hartree-Fock-Slater calculation of the F2(X1Σg+) molecule. |
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