ChemRxiv
These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
008.a.ChemRxiv...COULOMB-r12ad2-and-r1213-analytical.pdf (222.46 kB)
0/0

Analytic evaluation of Coulomb integrals for one, two and three-electron distance operators

preprint
submitted on 02.09.2017 and posted on 07.09.2017 by Sandor Kristyan

The state of the art for integral evaluation is that analytical solutions to integrals are far more useful than numerical solutions. We evaluate certain integrals analytically that are necessary in some approaches in quantum chemistry. In the title, where R stands for nucleus-electron and r for electron-electron distances, the (n,m)=(0,0) case is trivial, the (n,m)=(1,0) and (0,1) cases are well known, fundamental milestone in integration and widely used in computation chemistry, as well as based on Laplace transformation with integrand exp(-a2t2). The rest of the cases are new and need the other Laplace transformation with integrand exp(-a2t) also, as well as the necessity of a two dimensional version of Boys function comes up in case. These analytic expressions (up to Gaussian function integrand) are useful for manipulation with higher moments of inter-electronic distances, for example in correlation calculations.

Funding

OTKA-K 2015-115733 and 2016-119358

History

Topic

  • Theory
  • Computational chemistry and modeling

Email Address of Submitting Author

kristyan.sandor@ttk.mta.hu

Institution

Research Centre for Natural Sciences, Hungarian Academy of Sciences

Country

Hungary

ORCID For Submitting Author

0000-0003-4169-2392

Declaration of Conflict of Interest

No

Exports