To exploit hyperspherical harmonics as basis sets to obtain atomic and molecular orbitals, Fock projection into momentum space for the hydrogen atom is extended to the d-dimensional case. For a system of N particles interacting through Coulomb forces, this method allows us to work in configuration space or in momentum space. Numerical examples for three-body problems are presented. Performances of alternative basis sets corresponding to different coupling schemes for hyperspherical harmonics have also been explicitly obtained for bielectronic atoms and the hydrogen molecular ion. Among the various generalizations and applications particularly relevant is the introduction of alternative expansions for multidimensional plane waves, of use for the generalization of Fourier transforms to many-electron multicentre problems. The material presented in this paper provides the starting point for numerical applications, which include various generalizations and hierarchies of approximation schemes, here briefly reviewed.
Hyperspherical harmonics as sturmian orbitals in momentum space: a systematic approach to the few-body Coulomb problem
AQUILANTI, Vincenzo;CAVALLI, Simonetta;GROSSI, Gaia
2001
Abstract
To exploit hyperspherical harmonics as basis sets to obtain atomic and molecular orbitals, Fock projection into momentum space for the hydrogen atom is extended to the d-dimensional case. For a system of N particles interacting through Coulomb forces, this method allows us to work in configuration space or in momentum space. Numerical examples for three-body problems are presented. Performances of alternative basis sets corresponding to different coupling schemes for hyperspherical harmonics have also been explicitly obtained for bielectronic atoms and the hydrogen molecular ion. Among the various generalizations and applications particularly relevant is the introduction of alternative expansions for multidimensional plane waves, of use for the generalization of Fourier transforms to many-electron multicentre problems. The material presented in this paper provides the starting point for numerical applications, which include various generalizations and hierarchies of approximation schemes, here briefly reviewed.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.