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SYMBOLIC COMPUTATION OF PEKERIS ENERGIES AND WAVE FUNCTIONS FOR 2-ELECTRON ATOMS
 

Summary: SYMBOLIC COMPUTATION OF PEKERIS ENERGIES
AND WAVE FUNCTIONS FOR 2-ELECTRON ATOMS
Michael P. Barnett
Department of Computer and Information Science,
Brooklyn College of the City University of New York,
Brooklyn, NY 11210
barnett@its.brooklyn.cuny.edu
August 26, 1995
Pekeris formulas for the energies and wave functions of 2-electron atoms have been constructed and
extended by symbolic calculation, for instructional use. The machine readable results and the TeX les
for the body of this paper were produced in Mathematica1 sessions that performed the computations
and encoded the output, using our bilo and forTeX packages. These address several needs that arise
in the mechanical production of conventionally styled mathematical discourse.
1 Introduction
Symbolic computation and visualization graphics have an important role in science ed-
ucation. This approach is used for several topics, now, that include quantum chemistry
1]. Applying these methods to classical derivations and results gives new insights and
experience. Here, we consider the Pekeris treatment of 2-electron atoms 2], because:
1. it is conceptually simple,
2. it maintains formal dependence on nuclear charge well into the calculation,

  

Source: Allen, L.C.- Department of Chemistry, Princeton University

 

Collections: Chemistry