Literaturnachweis - Detailanzeige
| Autor/inn/en | Litofsky, Joshua; Viswanathan, Rama |
|---|---|
| Titel | Introduction to Computational Chemistry: Teaching Hu¨ckel Molecular Orbital Theory Using an Excel Workbook for Matrix Diagonalization |
| Quelle | In: Journal of Chemical Education, 92 (2015) 2, S.291-295 (5 Seiten)Infoseite zur Zeitschrift
PDF als Volltext |
| Sprache | englisch |
| Dokumenttyp | gedruckt; online; Zeitschriftenaufsatz |
| ISSN | 0021-9584 |
| DOI | 10.1021/ed500376q |
| Schlagwörter | Science Instruction; Chemistry; Equations (Mathematics); Teaching Methods; Molecular Structure; College Science; Undergraduate Study; Computer Software; Matrices; Student Projects; Computer Uses in Education; Educational Technology; Wisconsin |
| Abstract | 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. (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 | 2020/1/01 |
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