화학공학소재연구정보센터
Chemical Physics Letters, Vol.519-20, 118-124, 2012
Angular dependence of the two-electron intex distribution
The probability density for the angle between the intracular (u) and extracular (R) coordinate vectors using both Hartree-Fock (HF) and explicitly correlated Kinoshita wave functions is presented. This angular density, A(theta(Ru)), and the angular-dependent intex density, X(R, u, theta(Ru)), are explored for the helium iso-electronic series from He to Ne8+ to study how electron pairs are distributed in atomic systems (both HF and exact). We demonstrate that the most probable angle depends significantly on the scalar values of R and u for both the HF and exact treatments. As R and u increase, the favoured angle for these densities approach 0 and pi. (C) 2011 Elsevier B.V. All rights reserved.