Assessment of one centre and poly centre molecular wavefunctions

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Abstract
In the Hartree-Fock-Roothaan (HFR) formulation for molecules of the form XHN, molecular orbitals (MO) may be written as a one centre expansion (OCE) or as a poly centre expansion (PCE). The isoelectronic molecules CH4 and HF represent opposite extremes for the application of the OCE representation. For CH4 and HF, a series of PCE and OCE wavefunctions already exist. Consequently, it is possible to carry out a comparative analysis and merit assessment between the two forms of MO representation. The authors determined electron density rho (r) contour maps, profile diagrams, radial density distributions and (rn). For each molecule, a term by term comparison was made within harmonic expansion of rho (r). Multipole moments and the coherent X-ray scattering factor were also evaluated. As the basis sets were extended the changes in the properties were examined.

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