ERIC Number: EJ1218934
Record Type: Journal
Publication Date: 2019-Jun
Pages: 6
Abstractor: As Provided
ISBN: N/A
ISSN: ISSN-0021-9584
EISSN: N/A
Empirically Corrected Electronic Structure Calculations Applied to the Enthalpy of Combustion Physical Chemistry Laboratory
Mazzuca, James W.; Downing, Alexis R.; Potter, Christopher
Journal of Chemical Education, v96 n6 p1165-1170 Jun 2019
A method for using electronic structure calculations to predict the standard molar enthalpy of combustion for hydrocarbons is presented. In this approach, simple geometry optimizations can be used to accurately compute the enthalpy of combustion within 3% of the experimental value using Hartree-Fock, MP2, or virtually any functional in density functional theory calculations. This approach keeps the electronic structure calculations conceptually simple and computationally cheap, making this method accessible for a teaching lab with only minimal computational resources. This method is especially applicable to the bomb calorimeter experiment that typically appears in the physical chemistry teaching laboratory, and we provide an example of how our electronic structure calculations can be integrated into the laboratory curriculum.
Descriptors: Chemistry, Laboratory Experiments, Computation, Predictor Variables, Thermodynamics, Science Laboratories, Science Curriculum, Science Instruction
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: N/A
Audience: N/A
Language: English
Sponsor: N/A
Authoring Institution: N/A
Grant or Contract Numbers: N/A