JCE Software, 1D2: Enriching Quant. Chem. with Mathcad

Enriching Quantum Chemistry with Mathcad

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. 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 chemistry.
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 (5). 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 the accompanying figure.

Screen from "Enriching Quantum Chemistry with Mathcad."
This module includes Mathcad documents in the following areas:

Routine problem solving and units management
Applications of integral and differential calculus in quantum mechanical calculations
Linear, nonlinear, and polynomial regression analysis
Numerical solutions for Schrodinger's equation
A molecular orbital calculation on the hydrogen molecule ion
The variational method
Hardware and Software Requirements
Series D of JCE: Software requires Microsoft Windows version 3.0 or later and associated hardware as defined by Microsoft. We recommend an IBM-PC/AT, PS/2, or compatible computer with a 80386 or higher processor, a minimum of 4 MB of memory, a hard disk, one floppy disk drive to install the software, a mouse, and a Windows-compatible graphics card, such as an IBM VGA or a Super VGA adapter with a compatible color monitor. DOS version 5.0 or later is highly recommended.
In addition to the hardware and software recommended above, Enriching Quantum Chemistry with Mathcad requires Mathcad version 3.1 or greater (not supplied). It also benefits greatly from the presence of a math coprocessor, which is highly recommended.
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.
Montgomery, H. E., Jr. J. Chem. Educ. 1977, 54, 748.

First Published: January 1994
Citation: Rioux, F. Enriching Quantum Chemistry with Mathcad J. Chem. Educ. Software 1D2
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.



Enriching Quantum Chemistry with Mathcad
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. 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 chemistry. 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 (5). 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 the accompanying figure. Screen from "Enriching Quantum Chemistry with Mathcad." This module includes Mathcad documents in the following areas: Routine problem solving and units management Applications of integral and differential calculus in quantum mechanical calculations Linear, nonlinear, and polynomial regression analysis Numerical solutions for Schrodinger's equation A molecular orbital calculation on the hydrogen molecule ion The variational method Hardware and Software Requirements Series D of JCE: Software requires Microsoft Windows version 3.0 or later and associated hardware as defined by Microsoft. We recommend an IBM-PC/AT, PS/2, or compatible computer with a 80386 or higher processor, a minimum of 4 MB of memory, a hard disk, one floppy disk drive to install the software, a mouse, and a Windows-compatible graphics card, such as an IBM VGA or a Super VGA adapter with a compatible color monitor. DOS version 5.0 or later is highly recommended. In addition to the hardware and software recommended above, Enriching Quantum Chemistry with Mathcad requires Mathcad version 3.1 or greater (not supplied). It also benefits greatly from the presence of a math coprocessor, which is highly recommended. 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. Montgomery, H. E., Jr. J. Chem. Educ. 1977, 54, 748.


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.