Maple's Quantum Chemistry Package in the Chemistry Classroom

Date

2020

Authors

Journal Title

Journal ISSN

Volume Title

Publisher

ACS Publications

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 provided within the package. In particular, 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.

Description

Keywords

Physics - Physics Education

Citation

Montgomery, J. M., & Mazziotti, D. A. (2019). Maple’s Quantum Chemistry Package in the Chemistry Classroom. https://doi.org/10.1021/acs.jchemed.9b01176

URI

DOI: 10.1021/acs.jchemed.9b01176
 https://search.ebscohost.com/login.aspx?direct=true&AuthType=shib&db=edsarx&AN=edsarx.2002.10968&site=eds-live&scope=site&custid=s5615486
 http://hdl.handle.net/11416/859

DOI

Collections

Chemistry and Physics