Computation of general multipole moment expansions for N atoms by MAPLE
✍ Scribed by Sean A. C. McDowell
- Publisher
- John Wiley and Sons
- Year
- 1997
- Tongue
- English
- Weight
- 142 KB
- Volume
- 62
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
✦ Synopsis
A program written in the MAPLE symbolic computational language was written to compute analytic and numerical expressions for the long-range multipole Ž . moment expansion of the electrostatic Coulombic perturbation operator for a system of N atoms in arbitrary orientations in space. These expressions are written in terms of the multipole moment operators on individual interacting atoms. The program was tested on a system consisting of a ground-state hydrogen atom interacting with two protons in three different configurations, and the results were found to be in agreement with manual calculations. This approach can produce, with relative ease, the long-range multipole expansion for systems with large numbers of interacting atoms or ions.