English

Two-center two-electron integrals with exponential functions

Chemical Physics 2009-09-29 v3

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 rr, 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.

Keywords

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

R2 v1 2026-06-21T13:00:37.426Z