Enriching Quantum Chemistry with Mathcad (for Macintosh)
Frank Rioux Saint John's University, Collegeville, MN 56321
Note:	This program is included in the Advanced Chemistry Collection (SP-28). To Order Advanced Chemistry Collection
Mathcad is a comprehensive, inexpensive program for doing numeric and symbolic mathematics on a computer. Mathcad handles data, text, mathematics, and graphics in a single live document and has an appealing, user-friendly graphical interface. Mathcad has a wide variety of applications in the undergraduate chemistry curriculum, but is especially useful in the mathematically intensive courses traditionally found in the physical chemistry sequence (1, 2, 3, 4,). As the title suggests, Enriching Quantum Chemistry with Mathcad (for Macintosh) presents applications of Mathcad in the area of quantum chemistry selected from those previously published for Windows (5,6). Students generally find quantum chemistry to be highly mathematical, quite difficult, and very abstract. They are right on all counts. However the subject is also extremely important today, even at the undergraduate level. There is, therefore, a need for relatively simple computer exercises that bridge the gap between the formalism of quantum theory and its various computational methods (7). All of the Mathcad documents presented here attempt to do this in one way or another. Some exercises involve relatively elementary problem solving, while others, for example, illustrate the basics of molecular orbital theory and the variational method. Enriching Quantum Chemistry with Mathcad (for Macintosh) includes Mathcad documents in the following areas: Routine problem solving and units management Linear, nonlinear, and polynomial regression analysis Numerical solutions for Schrödinger's equation The variational method Huckel Molecular Orbital Theory Semi-Empirical MO Calculation on Hydrogen Fluoride A Really Simple SCF Calculation Spectroscopic Transitions for an Electron in a 1-D Box Finding Roots Hardware and Software Requirements Computer  CPU RAM Drives Graphics Free Disk Space System Software Other   Alkanes in Motion Mac OS compatible  68020 or higher, or Power Macintosh 68 MB  Hard disk, 3.5-in. high-density floppy drive  256 colors, 640  x 480 10 MB  System 7 or later  QuickTime, MoviePlayer Enriching Quantum Chemistry with Mathcad Mac OS compatible  68030 or higher with FPU, or Power Macintosh 8 MB  Hard disk, 3.5-in. high-density floppy drive 256 colors, 640  x 480 1 MB  System 7.1 or later for 680X0; 7.5 or later for Power Macintosh Mathcad 6 or Mathcad PLUS 6 for Macintosh Literature Cited Coleman, W. F. J. Chem. Educ. 1990, 67, A203. Adravkoski, Z. J. Chem. Educ. 1991, 68, A95. Rioux, F. J. Chem. Educ. 1992, 69, A240. Turner, D. E. J. Chem. Educ. 1993, 70, A185. Rioux, F. Enriching Quantum Chemistry with Mathcad, J. Chem. Educ. Software 1994, 1D2. Rioux, F. Enriching Quantum Chemistry with Mathcad, Part II, J. Chem. Educ. Software 1995, 3D1. Montgomery, H. E., Jr. J. Chem. Educ. 1977, 54, 748.

First Published: August 1997

Citation: Rioux, F. Enriching Quantum Chemistry with Mathcad (for Macintosh) J. Chem. Educ. Software 9C1

Keywords: Computer Room; Physical; Mathcad; Quantum chemistry

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