Maple's Quantum Chemistry Package in the Chemistry Classroom

Autor/inn/en	Montgomery, Jason M.; Mazziotti, David A.
Titel	Maple's Quantum Chemistry Package in the Chemistry Classroom
Quelle	In: Journal of Chemical Education, 97 (2020) 10, S.3658-3666 (9 Seiten)Infoseite zur Zeitschrift PDF als Volltext Verfügbarkeit
Zusatzinformation	ORCID (Mazziotti, David A.)
Sprache	englisch
Dokumenttyp	gedruckt; online; Zeitschriftenaufsatz
ISSN	0021-9584
Schlagwörter	Chemistry; Physics; Computation; Computer Uses in Education; Visual Aids; Molecular Structure; Thermodynamics; Geometry; Secondary School Science; College Science; Science Instruction + Suchen Sie Ihr Suchwort? Chemie; Physik; Computernutzung; Anschauungsmaterial; Thermodynamik; Geometrie; Teaching of science; Science education; Natural sciences Lessons; Naturwissenschaftlicher Unterricht
Abstract	An introduction to the Quantum Chemistry Package (QCP), implemented in the computer algebra system Maple, is presented. The QCP combines sophisticated electronic structure methods and Maple's easy-to-use graphical interface to enable computation and visualization of the electronic energies and properties of molecules. Here we describe how the QCP can be used in the chemistry classroom using lessons we developed that have been incorporated within the package. In this work, we present four illustrative lessons that showcase the potential implementation of the QCP: the calculation and visualization of molecular orbitals of hydrogen fluoride, the application of the particle in a box to conjugated dyes, the use of geometry optimization and normal-mode analysis for hypochlorous acid, and the thermodynamics of combustion of methane. While these topics are typically encountered at the undergraduate level, we have developed a wide range of lessons for the QCP appropriate for high school advanced placement, undergraduate, and advanced graduate curricula. A summary of implementation and student experience at our respective institutions is also provided. (As Provided).
Anmerkungen	Division of Chemical Education, Inc. and ACS Publications Division of the American Chemical Society. 1155 Sixteenth Street NW, Washington, DC 20036. Tel: 800-227-5558; Tel: 202-872-4600; e-mail: eic@jce.acs.org; Web site: http://pubs.acs.org/jchemeduc
Erfasst von	ERIC (Education Resources Information Center), Washington, DC
Update	2024/1/01