The Bethe Sum Rule and Basis Set Selection in the Calculation of Generalized Oscillator Strengths

TY - JOUR

T1 - The Bethe Sum Rule and Basis Set Selection in the Calculation of Generalized Oscillator Strengths

AU - Cabrera-Trujillo, Remigio

AU - Sabin, John R.

AU - Oddershede, Jens

AU - Sauer, Stephan P. A.

PY - 1999

Y1 - 1999

N2 - 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.

AB - 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.

U2 - 10.1016/S0065-3276(08)60460-8

DO - 10.1016/S0065-3276(08)60460-8

M3 - Journal article

SN - 0065-3276

VL - 35

SP - 175

EP - 192

JO - Advances in Quantum Chemistry

JF - Advances in Quantum Chemistry

ER -