2 resultados para Variational Convergence

em University of Connecticut - USA


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The variational calculation of the energy of the Hydrogen Molecular (H2+) Cation's LCAO-MO for the sigma and sigma* states as functions of the AO's screening constant and the internuclear distance is carried out explicitly in great detail.

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The pi and pi-star orbitals of the hydrogen molecular cation are obtained using Maple in the same manner as the sigma and sigma-star orbitals were obtained in paper-36.