English

On the Hylleraas Coordinates

Atomic Physics 2007-05-23 v3 Chemical Physics

Abstract

The Hylleraas coordinates s=r1+r2s=r_{1}+r_{2}, t=r1r2t=r_{1}-r_{2}, u=r1r2u=|{\bf r}_{1}-{\bf r}_{2}| are the natural coordinates for the determination of properties of the Helium atom, the positive ions of its isoelectronic sequence, and the negative Hydrogen ion. In this paper, we derive a new expression for integrals representing properties such as the energy, normalization and expectation of arbitrary operators, as written in the (s,t,u)(s,t,u) coordinates. The expression derived is valid for both \emph{finite} and \emph{infinite} space. The integrals for the various properties are comprised in each case of two components AA and BB. The contribution of these components to the volume of integration and the normalization of a wave function for finite space, and in variational calculations of the ground state energy of the Helium atom confined in a finite volume is demonstrated by example. We prove that when the integration space is \emph{infinite}, the expression for the energy and other properties employed by Hylleraas corresponds \emph{only} to that of integral AA. We further prove that for the approximate variational wave functions employed by Hylleraas and other authors, the contribution of the term BB vanishes. This contribution also vanishes for the exact wave function. It is interesting to note that the component BB to the integral is not mentioned in the literature. A principle purpose of the paper, therefore, is to point out the existence of this term.

Cite

@article{arxiv.physics/0310128,
  title  = {On the Hylleraas Coordinates},
  author = {Xiao-Yin Pan and Viraht Sahni and Lou Massa},
  journal= {arXiv preprint arXiv:physics/0310128},
  year   = {2007}
}

Comments

9 pages, 4 figures, 1 table