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ERIC Number: EJ913224
Record Type: Journal
Publication Date: 2010-Feb
Pages: 6
Abstractor: As Provided
Reference Count: 17
ISBN: N/A
ISSN: ISSN-0021-9584
Structural and Thermodynamic Properties of the Argon Dimer: A Computational Chemistry Exercise in Quantum and Statistical Mechanics
Halpern, Arthur M.
Journal of Chemical Education, v87 n2 p174-179 Feb 2010
Using readily available computational applications and resources, students can construct a high-level ab initio potential energy surface (PES) for the argon dimer. From this information, they can obtain detailed molecular constants of the dimer, including its dissociation energy, which compare well with experimental determinations. Using both numerical and analytical techniques, the PES can be used to provide the second virial coefficient of argon, which agrees well with the value obtained from equation-of-state studies. By applying statistical mechanical methods, students can also calculate the standard thermodynamic functions including the equilibrium constant for argon dimerization. (Contains 3 figures and 3 tables.)
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
Audience: N/A
Language: English
Sponsor: N/A
Authoring Institution: N/A