The trial function in the intersecting spheres model displays discontinuities at the plane boundaries between neighboring spheres; such discontinuities can be removed through the use of spline functions. In this way the intersecting spheres model allows us to perform fully ab initio computations of the electronic structure of molecules.
Removal of the discontiniuties of the trial function in the computation of the electronic structure of molecules by the intersecting spheres model: evaluation of the equilibrium geometry of N2 and H2O
MIHICH, LUIGI
1976-01-01
Abstract
The trial function in the intersecting spheres model displays discontinuities at the plane boundaries between neighboring spheres; such discontinuities can be removed through the use of spline functions. In this way the intersecting spheres model allows us to perform fully ab initio computations of the electronic structure of molecules.File in questo prodotto:
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