ERIC Number: EJ1269311
Record Type: Journal
Publication Date: 2020-Aug
Pages: 6
Abstractor: As Provided
ISBN: N/A
ISSN: ISSN-0021-9584
EISSN: N/A
Available Date: N/A
Practical Decomposition of Irreducible Representations: Applications to Molecular Vibrations and Molecular Orbitals
Dias, Lucas A. L.; Faria, Roberto B.
Journal of Chemical Education, v97 n8 p2332-2337 Aug 2020
The use of symmetry is widespread in chemistry, as it is used for predictions of the number of allowed and forbidden absorptions in electronic, vibrational, and rotational spectroscopies; for predictions of the combination of atomic orbitals to produce molecular orbitals; and in many other chemical applications. One critical step in these applications is the determination of the irreducible representations contained in a reducible one. To expand the tools available in this area, in addition to providing a new method for addressing irreducible representations in point group theory, an open source language program is presented here. Moreover, this program can even be applied to point groups that have complex characters, avoiding the "doubling problem" which occurs in the treatment of these groups. This software has immediate spectroscopic applications, and as an example, special attention is given here to vibrational spectroscopy. The use of this program, in both undergraduate and graduate classes, has the potential to reduce significantly the difficulty in understanding the applications of group theory in chemistry, especially for molecules which belong to symmetry groups with a large number of elements.
Descriptors: Science Instruction, Molecular Structure, Computer Software, Educational Technology, College Science, Computer Assisted Instruction, Spectroscopy, Teaching Methods, Scientific Concepts
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: Teachers
Language: English
Sponsor: N/A
Authoring Institution: N/A
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Author Affiliations: N/A