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ERIC Number: EJ923692
Record Type: Journal
Publication Date: 2011-Feb
Pages: 4
Abstractor: As Provided
Reference Count: 13
ISSN: ISSN-0021-9584
Dispersion Interactions between Rare Gas Atoms: Testing the London Equation Using ab Initio Methods
Halpern, Arthur M.
Journal of Chemical Education, v88 n2 p174-177 Feb 2011
A computational chemistry experiment is described in which students can use advanced ab initio quantum mechanical methods to test the ability of the London equation to account quantitatively for the attractive (dispersion) interactions between rare gas atoms. Using readily available electronic structure applications, students can calculate the interaction energies of the four rare gas dimers (He[subscript 2], Ne[subscript 2], Ar[subscript 2], and Kr[subscript 2]) and the six heterodimers at internuclear distances large enough to warrant neglecting repulsive interactions. The London C[subscript 6] coefficients, obtained from experimental polarizability volumes and ionization energies, are used with the calculated interaction energies to test the London equation. The role of the higher-order C[subscript 8] term in accounting for dispersion interactions in the dimers is examined. In addition, students calculate a portion of the argon dimer interaction potential at large internuclear separations and compare this potential with that predicted by the London equation. (Contains 3 tables, 2 figures, and 2 notes.)
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
Audience: Teachers
Language: English
Sponsor: N/A
Authoring Institution: N/A