Authors: E. V. Rothstein Chan
The exchange integrals occur in solving for the quantum mechanical wave function using the Schroedinger equation. r12STOmolecular deals with interelectronic distances and STOs ( Slater type orbitals), centered at various molecular origins. STOs have a radially dependent exponential term (multiplied by radial distance term to the power of principal quantum number n minus one) multiplied by a spherical harmonic with quantum numbers l and m. The small and large radial behavior differ from Gaussians. Ipython notebook with arbitrary precision for evaluation from analytic formula is presented. This work was undertaken to make accurate molecular computation more readily available to other researchers.
Comments: 5 Pages.
Download: PDF
[v1] 2015-11-09 23:13:27
Unique-IP document downloads: 174 times
Vixra.org is a pre-print repository rather than a journal. Articles hosted may not yet have been verified by peer-review and should be treated as preliminary. In particular, anything that appears to include financial or legal advice or proposed medical treatments should be treated with due caution. Vixra.org will not be responsible for any consequences of actions that result from any form of use of any documents on this website.
Add your own feedback and questions here:
You are equally welcome to be positive or negative about any paper but please be polite. If you are being critical you must mention at least one specific error, otherwise your comment will be deleted as unhelpful.