Year: 2009
Type: article
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 $r$, 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.
Source: Physical Review A
Author: Krzysztof Pachucki
Institution: University of Warsaw
Language: English
Topic: Atomic and Molecular Physics
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W1977249000