Distortion of Atomic Orbitals in Molecular Orbitals. I. Polarization of the Hydrogen Atom in H2+
- 15 May 1962
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 36 (10) , 2693-2698
- https://doi.org/10.1063/1.1732354
Abstract
The Finklestein‐Horowitz wave function for the ground state of the H2+ molecule ion leads to a potential energy function in qualitative agreement with experiment. The addition of p character into the atomic orbitals comprising the molecular wavefunction introduces polarization and leads to an improved estimate of the energy. The use of off‐center orbitals to introduce polarization does not lead to significantly improved results, however. The different ways of allowing for charge shift in the atomic orbitals comprising the molecular orbital for the molecule ion and for the polarizability of the hydrogen atom in the presence of a weak electric field are discussed.Keywords
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