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ERIC Number: EJ1195694
Record Type: Journal
Publication Date: 2018-Sep
Pages: 8
Abstractor: As Provided
ISBN: N/A
ISSN: ISSN-0021-9584
EISSN: N/A
Available Date: N/A
Practical Training in Simple Hückel Theory: Matrix Diagonalization for Highly Symmetric Molecules and Visualization of Molecular Orbitals
Nagaoka, Shin-ichi; Kokubo, Tatsunobu; Teramae, Hiroyuki; Nagashima?, Umpei
Journal of Chemical Education, v95 n9 p1579-1586 Sep 2018
At an advanced stage of learning quantum chemistry, undergraduate students usually encounter simple Hückel-molecular-orbital (HMO) theory, whose primitive approach gives very useful insight into the electronic structure of p-conjugated molecules. However, on one hand, computational HMO software, when programmed without using molecular symmetry, does not necessarily output chemically reasonable shapes of degenerate molecular-orbitals in benzene. On the other hand, separately inputting the molecular symmetry into the HMO calculation is mathematically redundant (i.e., duplicate information input). To solve this problem, in this study, a Microsoft Excel macro for obtaining reasonable HMOs of highly symmetric molecules such as benzene was developed. Furthermore, two other Excel macros for readily drawing quantitative contour plots of HMOs were created as student-friendly tools. The practical training in simple HMO theory proposed in the present report using these three macros will be very useful for undergraduate teaching of quantum chemistry in terms of clearly showing the theoretical concept.
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
Publication Type: Journal Articles; Reports - Descriptive
Education Level: Higher Education; Postsecondary Education
Audience: N/A
Language: English
Sponsor: N/A
Authoring Institution: N/A
Grant or Contract Numbers: N/A
Author Affiliations: N/A