Atomic Densities, Polarizabilities, and Natural Orbitals Derived from Generalized Sturmian Calculations
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Atomic Densities, Polarizabilities, and Natural Orbitals Derived from Generalized Sturmian Calculations. / Avery, John Scales; Avery, James Emil; Aquilanti, Vincenzo; Caligiana, Andrea.
I: Advances in Quantum Chemistry, Bind 47, 2004, s. 157-176.Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
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TY - JOUR
T1 - Atomic Densities, Polarizabilities, and Natural Orbitals Derived from Generalized Sturmian Calculations
AU - Avery, John Scales
AU - Avery, James Emil
AU - Aquilanti, Vincenzo
AU - Caligiana, Andrea
PY - 2004
Y1 - 2004
N2 - The generalized Sturmian method for atomic andmolecular electronic structure calculations is a direct configurationinteraction method in which the configurations are chosen to beisoenergetic solutions of an approximate N-electron Schrödingerequation with a weighted potential, $\beta_\nu V_0$. The weightingfactors $\beta_\nu$ are especially chosen so that all theconfigurations in the basis set correspond to the same energyregardless of their quantum numbers. In this paper, the generalizedSturmian method is used to calculate excited states, densities,polarizabilities, and natural orbitals of few-electron atoms and ions.
AB - The generalized Sturmian method for atomic andmolecular electronic structure calculations is a direct configurationinteraction method in which the configurations are chosen to beisoenergetic solutions of an approximate N-electron Schrödingerequation with a weighted potential, $\beta_\nu V_0$. The weightingfactors $\beta_\nu$ are especially chosen so that all theconfigurations in the basis set correspond to the same energyregardless of their quantum numbers. In this paper, the generalizedSturmian method is used to calculate excited states, densities,polarizabilities, and natural orbitals of few-electron atoms and ions.
KW - Faculty of Science
KW - Sturm-baser
KW - den generalisede Sturm-metode
KW - atomspektre
KW - elektrontæthed
KW - polarisabilitet
KW - naturlige orbitaler
KW - Sturmian bases
KW - generalized Sturmian method
KW - atomic spectra
KW - electron density
KW - polarizability
KW - natural orbitals
KW - configuration interaction
KW - Sturmians
M3 - Journal article
VL - 47
SP - 157
EP - 176
JO - Advances in Quantum Chemistry
JF - Advances in Quantum Chemistry
SN - 0065-3276
ER -
ID: 1245394