Evaluating Experiment with Computation in Physical Chemistry: The Particle-In-A-Box Model with Cyanine Dyes

TCE

The Chemical Educator

ISSN: 1430-4171 (electronic version)

Table of Contents

Abstract Volume 2 Issue 4 (1997), S1430-4171(97)04135-2

Evaluating Experiment with Computation in Physical Chemistry: The Particle-In-A-Box Model with Cyanine Dyes

Jeffrey R. Bocarsly* and Carl W. David*

Department of Chemistry, University of Connecticut, Storrs, CT 06269

Published online: 3 October 1997

Abstract. The results from a classic experiment in the undergraduate physical chemistry laboratory, the particle-in-a-box model for spectroscopic transitions of conjugated dyes, is compared to computational results obtained using a molecular mechanics structural approach and the extended Hückel molecular orbital picture. The goal of this exercise is to help students to think critically about their experimental data and to use comparisons of mathematical and computational models to try to understand departures of an experiment from expectations.

Key Words: Computers in Chemistry; molecular mechanics; particle-in-a-box; visible spectroscopy; cyanine dye, conjugation

(*) Corresponding author. (E-mail: bocarsly@nucleus.chem.ucon.edu bocarsly@nucleus.chem.uconn.edu)

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