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ERIC Number: EJ1033287
Record Type: Journal
Publication Date: 2014-Jul
Pages: 6
Abstractor: As Provided
Reference Count: 26
ISBN: N/A
ISSN: ISSN-0021-9584
Molecular Orbitals of NO, NO[superscript+], and NO[superscript-]: A Computational Quantum Chemistry Experiment
Orenha, Renato P.; Galembeck, Sérgio E.
Journal of Chemical Education, v91 n7 p1064-1069 Jul 2014
This computational experiment presents qualitative molecular orbital (QMO) and computational quantum chemistry exercises of NO, NO[superscript+], and NO[superscript-]. Initially students explore several properties of the target molecules by Lewis diagrams and the QMO theory. Then, they compare qualitative conclusions with EHT and DFT calculations and explore discrepancies from the experimental results, obtained from Internet databases. Next, they investigate how several properties change with increasing basis set and obtain reliable electronic energies by extrapolation to an infinite basis set. This experiment explores not only quantum chemistry calculations, but also the power of qualitative reasoning. Additionally, it also investigates the behavior of some properties with increasing basis set and the accurate energy calculations by the extrapolation to an infinite basis set.
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