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Highly accurate wavefunctions for two-electron systems using two parameteres

Atomic Physics 2015-06-04 v2 Chemical Physics

Abstract

It is shown for two electron atoms that ground-state wavefunctions of the form \begin{equation} \Psi(\vec{r_{1}}, \vec{r_{2}})=\phi(\vec{r_{1}})\phi(\vec{r_{2}})(\cosh ar_{1}+\cosh ar_{2})(1+0.5 r_{12}e^{-b r_{12}}) \end{equation} where r1\vec{r_{1}} and r2\vec{r_{2}} are the coordinates of two electrons and r12=r1r2r_{12}=|\vec{r_{1}}-\vec{r_{2}}|, can be made highly accurate by optimizing aa, bb and ϕ\phi. This is done by solving a variationally derived equation for ϕ\phi for a given aa and bb and finding aa and bb so that the expectation value of the Hamiltonian is minimum. For the set {a,b,ϕ}\{a, b, \phi\} the values for various quantities obtained from the above wavefunction are compared with those given by 204204-parameter wavefunction of Koga et al.[11] and are found to be matching quite accurately(within ppm) with them.

Keywords

Cite

@article{arxiv.1506.00912,
  title  = {Highly accurate wavefunctions for two-electron systems using two parameteres},
  author = {Rabeet Singh Chauhan and Manoj K. Harbola},
  journal= {arXiv preprint arXiv:1506.00912},
  year   = {2015}
}

Comments

8 pages, 1 figure

R2 v1 2026-06-22T09:45:52.624Z