Introducing the Practical Aspects of Computational Chemistry to Undergraduate Chemistry Students.

• Autores: Jason K. Pearson
• Localización: Journal of chemical education, ISSN 0021-9584, Vol. 84, Nº 8, 2007, págs. 1323-1325
• Idioma: inglés
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• Resumen

  • 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.