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 and are the coordinates of two electrons and , can be made highly accurate by optimizing , and . This is done by solving a variationally derived equation for for a given and and finding and so that the expectation value of the Hamiltonian is minimum. For the set the values for various quantities obtained from the above wavefunction are compared with those given by -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