Examining the Aufbau Principle and Ionization Energies: A Computational Chemistry Exercise for the Introductory Level

Irene K Metz; Joseph W Bennett; Sara E Mason

doi:10.1021/acs.jchemed.1c00700

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Examining the Aufbau Principle and Ionization Energies: A Computational Chemistry Exercise for the Introductory Level

Journal article

Peer reviewed

Examining the Aufbau Principle and Ionization Energies: A Computational Chemistry Exercise for the Introductory Level

Irene K Metz, Joseph W Bennett and Sara E Mason

Journal of chemical education, Vol.98(12), pp.4017-4025

12/14/2021

DOI: 10.1021/acs.jchemed.1c00700

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Abstract

While computational chemistry continues to play a growing role in chemical research, issues with access and the timing of when these tools are introduced to chemistry students remain as barriers to wider interest and use. The accessibility of free software for chemical modeling has increased in recent years, promoting the inclusion of computational exercises at small undergraduate or secondary education institutions. However, as many computational chemistry methods are based on advanced theories, students are often not exposed to computational chemistry until organic or physical chemistry courses. This work looks at using an open-source code to introduce computational chemistry in first-year or introductory level courses while enhancing understanding of the Aufbau principle, electron configurations, and ionization energy. Additionally, this hands-on, interactive laboratory activity promotes important workplace skills such as collaboration, data analysis, graphical interpretation, and critical thinking.

First-Year Undergraduate/General

Quantum Chemistry

Laboratory Computing/Interfacing

Laboratory Instruction

Atomic Properties/Structure

High School/Introductory Chemistry

Hands-on Learning/Manipulatives

Chemoinformatics

Computer-Based Learning

Transition Elements

Computational Chemistry

Details

Title: Subtitle: Examining the Aufbau Principle and Ionization Energies: A Computational Chemistry Exercise for the Introductory Level
Creators: Irene K Metz - School of Science and Health Sciences
Joseph W Bennett - Department of Chemistry
Sara E Mason - Department of Chemistry
Resource Type: Journal article
Publication Details: Journal of chemical education, Vol.98(12), pp.4017-4025
Publisher: American Chemical Society and Division of Chemical Education, Inc
DOI: 10.1021/acs.jchemed.1c00700
ISSN: 0021-9584
eISSN: 1938-1328
Grant note: DOI: 10.13039/100000165, name: National Science Foundation, award: CHE-1254127; name: National Science Foundation, award: CHE-2001611
Language: English
Date published: 12/14/2021
Academic Unit: Chemistry
Record Identifier: 9984216584402771

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