Atomic orbitals with angularly dependent Z eff to be used in molecular orbitals calculations |
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Authors: | E Scrocco J Tomasi |
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Institution: | University of Pisa , Italy |
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Abstract: | A new type of atomic orbital is proposed for use in molecular problems of quantum mechanics. This orbital is formally similar to Slater's orbitals but is characterized by an effective nuclear charge Z eff which is an explicit function of the angles ? and φ. The fundamental state of the molecule H2 + is studied using such an orbital. |
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