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Computation of general multipole moment expansions for N atoms by MAPLE
Author(s) -
McDowell Sean A. C.
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)62:4<343::aid-qua2>3.0.co;2-w
Subject(s) - multipole expansion , maple , computation , fast multipole method , perturbation theory (quantum mechanics) , ion , moment (physics) , atomic physics , chemistry , physics , inverse , computational chemistry , mathematics , quantum mechanics , geometry , algorithm , botany , biology
A program written in the MAPLE symbolic computational language was written to compute analytic and numerical expressions for the long‐range multipole 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. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 62 : 343–351, 1997