Enriching Quantum Chemistry with Mathcad, Part II
Frank Rioux St. 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. It runs under Windows 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 this module presents applications of Mathcad in the area of quantum mechanics and is an extension of earlier work (5). Figure 2. Slater-type orbital plotted by Mathcad document Variational Treatment of the H Atom Using a Gaussian Trial Wavefunction. 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 (6). 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. An example of how Mathcad handles data, text, mathematics, and graphics in a single live document is shown in Figure 2, which allows students to compare a Gaussian and a Slater-type orbital as trial wave functions for a variational calculation on H. Part II includes Mathcad documents in these areas: Hückel Molecular Orbital Theory Semi-Empirical MO Calculation on Hydrogen Fluoride Five Trial Wavefunctions for the Helium Atom A Really Simple SCF Calculation Spectroscopic Transitions for an Electron in a 1-D Box Finding Roots Two More Variational Calculations Hardware and Software Requirements Software in Series D of JCE: Software requires Microsoft Windows version 3.1 or later and associated hardware as defined by Microsoft. We recommend an IBM PC or compatible computer with an 80386 or higher processor, a minimum of 4 MB of memory, a hard disk, one 3.5-in. floppy disk drive to install the software, a mouse, and a Windows-compatible graphics card (such as a VGA or a SVGA adapter) with a compatible color monitor. DOS version 5.0 or later is highly recommended. Enriching Quantum Chemistry with Mathcad, Part II requires Mathcad version 4.0 or later, which is not included; it greatly benefits from the presence of a math coprocessor, which is highly recommended. Enriching Quantum Chemistry with Mathcad, Part II requires about 450 KB of hard disk space, not including Mathcad. 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. J. Chem. Educ.: Software, 1993, IA, No. 2. Montgomery, H. E., Jr. J. Chem. Educ. 1977, 54, 748.

First Published: October 1995

Citation: Rioux, F. . Enriching Quantum Chemistry with Mathcad, Part II J. Chem. Educ. Software 3D1

Keywords: Lecture Aid; Computer Room; Physical; Quantum chemistry; Mathcad

News | Issues | CD-ROM / Video | Find It! | Technical Support | For Authors
JCE Online | Journal | Software | Internet | Happenings | About JCE | Contact JCE
Last Updated: July 19, 2001 Created: December 4, 1996	Created by: J. L. Holmes Comments to: jceonline@chem.wisc.edu
© 1997 Division of Chemical Education, Inc., American Chemical Society. All rights reserved.