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ERIC Number: EJ1028495
Record Type: Journal
Publication Date: 2013-Nov
Pages: 4
Abstractor: As Provided
Reference Count: N/A
ISSN: ISSN-0021-9584
Exploring the Nature of the H[subscript 2] Bond. 2. Using Ab Initio Molecular Orbital Calculations to Obtain the Molecular Constants
Halpern, Arthur M.; Glendening, Eric D.
Journal of Chemical Education, v90 n11 p1459-1462 Nov 2013
A project for students in an upper-level course in quantum or computational chemistry is described in which they are introduced to the concepts and applications of a high quality, ab initio treatment of the ground-state potential energy curve (PEC) for H[subscript 2] and D[subscript 2]. Using a commercial computational chemistry application and a scientific spreadsheet, students learn how to obtain the energy of H[subscript 2] (D[subscript 2]) employing configuration interaction with single and double excitations (CISD) and an extrapolation technique to estimate the energy in the complete basis set (CBS) limit. They construct the PEC from the CISD/CBS energies obtained at several internuclear separations. Students obtain the equilibrium dissociation energy and internuclear separation, as well as the rovibrational molecular constants, from the regression parameters of a sixth-order polynomial fit to the PEC. Results are in nearly exact agreement with experimental data.
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: N/A
Authoring Institution: N/A