A Finite B-Spline Basis Set for Accurate Diatomic Molecule Calculations

A. N. Artemyev, E. V. Ludeña, V. V. Karasiev, A. J. Hernández

Producción científica: Contribución a una revistaArtículorevisión exhaustiva

12 Citas (Scopus)


A finite basis set particularly adapted for solving the Hartree-Fock equation for diatomic molecules in prolate spheroidal coordinates has been constructed. These basis functions have been devised as products of B-splines times associated Legendre polynomials. Due to the large number of B-splines, the resulting set of eigenfunctions is amply distributed over excited states. This gives the possibility of using these basis sets to calculate sums over excited states, appearing in various orders of perturbation theory. As an illustration, the second-order corrections to the ground-state energy of some atoms and diatomic molecules with closed electron shells have been calculated.

Idioma originalInglés
Páginas (desde-hasta)368-374
Número de páginas7
PublicaciónJournal of Computational Chemistry
EstadoPublicada - feb. 2004


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