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  Home > JCE Print > Journal of Chemical Education > Issues > 2007  > August  >
In the Laboratory
Introducing the Practical Aspects of Computational Chemistry to Undergraduate Chemistry Students
Jason K. Pearson
Department of Chemistry, Dalhousie University, Halifax, Nova Scotia B3H 4J3, Canada
Cover
August 2007
Vol. 84 No. 8
p. 1323

Abstract
Educating early undergraduate-level students in theoretical and computational chemistry is difficult for a variety of reasons. Often students are left underexposed to the discipline because of a hesitation to add to an already full course syllabus or because of the lack of a clear connection between standard class material and research-grade quantum chemical software. Here we present a laboratory exercise in which students use standard second-year concepts such as the rigid rotor and harmonic oscillator approximations in conjunction with Gaussian 03 to enforce practical concepts in computational chemistry. Such concepts include the compromise between accuracy and computational time as well as the limitations of a non-correlated approach to certain molecular properties. The lab is designed for a three-hour period to afford a relatively easy inclusion into the undergraduate curriculum without requiring any change to the standard lecture material.
Supplement
The laboratory handout and data sheet provided to students are available.
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Citation
Pearson, Jason K. J. Chem. Educ. 2007, 84, 1323.
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Keywords
Computational Chemistry; Computer-Based Learning; Curriculum; First-Year Undergraduate / General; Hands-On Learning / Manipulatives; Laboratory Instruction; MO Theory; Physical Chemistry; Quantum Chemistry; Second-Year Undergraduate; Theoretical Chemistry; Upper-Division Undergraduate
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History
Created:
Last Updated:
6/22/2007
7/5/2007
 Caution! 
Experiments, laboratory exercises, lecture demonstrations, and other descriptions of the use of chemicals, apparatus, instruments, computers, and computer interfaces are presented in the Journal of Chemical Education as illustrative of new or improved ideas or concepts in chemistry instruction and are directed at qualified teachers. Although every effort is made to assure and encourage safe practices and safe use of chemicals, the Journal of Chemical Education cannot assume responsibility for uses made of its published materials. Many chemicals are hazardous. Precautions for the safe use of hazardous chemicals and directions for their proper disposal are described in the Material Safety Data Sheets and on the labels. We strongly urge all those planning to use materials from our pages to make choices and to develop procedures for laboratory and classroom safety in accordance with local needs and situations.
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