Mathematical Methods for Evaluating Second-Order Three-Body Interactions between Atoms or Ions with Gaussian Wavefunctions
- 1 June 1967
- journal article
- conference paper
- Published by AIP Publishing in Journal of Mathematical Physics
- Vol. 8 (6) , 1266-1270
- https://doi.org/10.1063/1.1705342
Abstract
It is shown that the integrals occurring in the expression for the interaction energy between three atoms or ions in second‐order perturbation theory with Gaussian wavefunctions can be reduced to single integrals of three different types. The first two types are erf x and erf ix functions, whereas the third type is a single integral of the error function which is easily evaluated by electronic computation.Keywords
This publication has 3 references indexed in Scilit:
- Use of the Gaussian transform method to evaluate three-body interaction integrals between closed-shell atoms or ionsProceedings of the Physical Society, 1966
- Mathematical Methods for Evaluating Three‐Body Interactions Between Closed‐Shell Atoms or IonsJournal of Mathematical Physics, 1965
- Stability of Crystals of Rare-Gas Atoms and Alkali Halides in Terms of Three-Body Interactions. I. Rare-Gas CrystalsPhysical Review B, 1964