THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE

by M. J. Rothman and L. S. Bartell, Department of Chemistry, and S. J. Rothman, Department of Mathematics, University of Michigan, Ann Arbor, Michigan 48109*

Program POLYBOX facilitates comparisons between molecular systems and arrays of one-dimensional boxes populated by non-interacting particles with electronic mass. Quantum calculations are carried out for boxes with arbitrary depths, widths and separations, modeling atoms with various electronegativities and sizes. Energies and wavefunctions can be calculated exactly and, as desired, by the following approximation methods. Rigorous variational computations analogous to LCAO-MO calculations can be carried out with basis sets, truncated as specified, comprised of exact single-box wavefunctions. Extended Hückel-type calculations are also available with the option of algebraic mean, geometric mean or Hoffmann and Hofmann (COM-attenuating) matrix elements. For both rigorous variational and extended Hückel-type calculations, Mulliken population analyses can be performed.

FORTRAN IV (IBM) Lines of Code: 2500

*Present address for M. J. and S. J. Rothman is: IBM Corporation, Hopewell Junction, New York 12533.