If the frequent articles in Chemical and Engineering News (1) are any indication, computational chemistry has come of age as a tool in the laboratory. As computational software moves into the chemistry mainstream, there is a growing need to bring molecular modeling into undergraduate courses. Brown, for instance, has made a convincing case for introducing undergraduates to computational chemistry (2). He concludes that "as computers grow faster and less expensive, and are found increasingly in chemists' laboratories, computational investigations of chemical systems will be performed by chemists trained in subdisciplines other than computational and theoretical chemistry. In light of these observations, it is imperative that the undergraduate chemistry curriculum introduce students to computational chemistry."As a part of cooperative efforts to modernize the physical chemistry laboratory experiments at our three schools, we now include molecular modeling projects in both semesters of our courses. These projects introduce students to semiempirical and ab initio molecular orbital calculations and how they can be used in conjunction with experimental observations. We are using 266-MHz Pentium II PCs with 64 or 128 MB of RAM running Windows 95 with Quantum CAChe (3) and Gaussian 94W (4 ) as tools in these projects.Along with the use of modern computational methods, we have given our projects a research flavor by basing them on problems that are most easily solved through collaboration. Online collaboration is a convenient way to facilitate communication among students as the projects develop-especially if more than one college is involved. Following the example of Long and Zielinski (5) almost all of the communication during these two projects was online, either by email or through the World Wide Web.
Computational software is moving into the chemistry mainstream and should be introduced into the undergraduate curriculum. This paper describes a collaborative computational project involving the implications of Cl2O4 for the stratospheric degradation of ozone. The project would be appropriate for physical chemistry, advanced inorganic chemistry, and an upper-level integrated laboratory or environmental chemistry course. After an initial WWW search for information on stratospheric ozone, students use group theory, IR and Raman spectra data from the literature, and formal charges to determine the most likely structure of Cl2O4. They then use pooled results of RHF calculations with different basis sets to study the effect of changing basis sets on ab initio calculations of the structure of this molecule. In the next phase of the project, the students pool results of MP2/6-31G(d) level calculations to predict the spontaneity of a possible ozone-destroying reaction. In the last phase, they engage in an online discussion of the kinetics of a potential mechanism for which this reaction is one step. Calculations in this project were done with Gaussian 98W on 266- and 450-MHz Pentium II PCs. Communication during the project was primarily by electronic mail and the WWW.
This article briefly describes a course project in which students use computational chemistry in an online setting to examine the effects of Cl2O4 in Earth's atmosphere.
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