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ERIC Number: EJ1062182
Record Type: Journal
Publication Date: 2015-Feb
Pages: 5
Abstractor: As Provided
ISSN: ISSN-0021-9584
Introduction to Computational Chemistry: Teaching Hu¨ckel Molecular Orbital Theory Using an Excel Workbook for Matrix Diagonalization
Litofsky, Joshua; Viswanathan, Rama
Journal of Chemical Education, v92 n2 p291-295 Feb 2015
Matrix diagonalization, the key technique at the heart of modern computational chemistry for the numerical solution of the Schrödinger equation, can be easily introduced in the physical chemistry curriculum in a pedagogical context using simple Hückel molecular orbital theory for p bonding in molecules. We present details and results of computations, including both the quintessential examples of polycyclic aromatic hydrocarbons discussed in text books and an interesting extension to a large molecule, C[subscript 60] (buckminsterfullerene), the first member of the fullerenes to be discovered and synthesized, using a simple Excel spreadsheet-based VBA "application" that we have developed.
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:; Web site:
Publication Type: Journal Articles; Reports - Descriptive
Education Level: Higher Education; Postsecondary Education
Audience: N/A
Language: English
Sponsor: National Science Foundation
Authoring Institution: N/A
Identifiers - Location: Wisconsin
Grant or Contract Numbers: NSF DUE-0633651