The Bethe Sum Rule and Basis Set Selection in the Calculation of Generalized Oscillator Strengths - Danish National Research Database-Den Danske Forskningsdatabase

Cabrera-Trujillo, Remigio^{2}; Sabin, John R.^{3}; Oddershede, Jens^{4}; Sauer, Stephan P. A.^{6}

Affiliations:

^{1} Department of Chemistry, Faculty of Science, Københavns Universitet^{2} Department of Physics, Universidad Autonoma Metropolitana - Iztapalapa, Mexico^{3} Quantum Theory Project, University of Florida, Gainesville^{4} Chemistry Department, Odense University^{5} Administration, Department of Chemistry, Faculty of Science, Københavns Universitet^{6} Administration, Department of Chemistry, Faculty of Science, Københavns Universitet

DOI:

10.1016/S0065-3276(08)60460-8

Abstract:

Fulfillment of the Bethe sum rule may be construed as a measure of basis set quality for atomic and molecular properties involving the generalized oscillator strength distribution. It is first shown that, in the case of a complete basis, the Bethe sum rule is fulfilled exactly in the random phase approximation. For an incomplete (computational) basis, some guidelines are developed for constructing higher angular momentum contributions to bases that will optimize the sum of generalized oscillator strengths and thus make the basis well suited for the calculation of stopping cross sections.

Type:

Journal article

Language:

English

Published in:

Advances in Quantum Chemistry, 1999, Vol 35, p. 175-192