Two-center two-electron integrals with exponential functions
Abstract
We present an efficient approach to evaluate two-center two-electron integrals with exponential functions and with an arbitrary polynomial in electron-nucleus and electron-electron distances. We show that the master integral with the single negative power of all distances can be obtained from the second order differential equation in , the distance between nuclei. For particular values of nonlinear parameters corresponding to the James-Coolidge basis, we find a fully analytic expression. For integrals with arbitrary powers of all distances, we construct recursion relations which starts from the master integral. The presented approach opens a window for the high precision calculations of relativistic effects in diatomic molecules.
Cite
@article{arxiv.0905.1635,
title = {Two-center two-electron integrals with exponential functions},
author = {Krzysztof Pachucki},
journal= {arXiv preprint arXiv:0905.1635},
year = {2009}
}
Comments
14 pages, 1 figure, corrected notation