Computational chemistry course content

There are five chapters in Part I Introduction to quantum theory, The electronic structure of atoms, Covalent bonding in molecules, Chemical bonding in condensed phases and Computational chemistry. Since most of the contents of these chapters are covered in popular texts for courses in physical chemistry, quantum chemistry and structural chemistry, it can be safely assumed that readers of this book have some acquaintance with such topics. Consequently, many sections may be viewed as convenient summaries and frequently mathematical formulas are given without derivation. 

Table 1 Content of the Course Computational Chemistry Given at the University of Geneva...

Table 3 Content of the Course" Computational Chemistry Given at University of South Alabama...

Two papers reported powder pattern crystallographic results. The paper by Santos et al. (7) stood out from the rest because it presented a collection of more classical physical chemistry experiments. In this paper the authors described the use of micro-combustion calorimetry, Knudsen effusion to determine enthalpy of sublimation, differential scanning calorimetry, X-ray diffraction, and computed entropies. While this paper may provide some justification for including bomb calorimetry and Knudsen cell experiments in student laboratories, the use of differential scanning calorimetry and x-ray diffraction also are alternatives that would make for a crowded curriculum. Thus, how can we choose content for the first physical chemistiy course that shows the currency of the discipline while maintaining the goal to teach the fundamentals and standard techniques as well ... 

Table 2 Content of the Course Computer Based Chemistry Given at ETH Zurich...

Thus, we see from our example of the explanation, or more correctly the calculation, of chemical facts from first principles, that there are many difficulties for the reductionist view, which face the computational chemist. Of course, chemistry is concerned with a far broader range of explanations than those exhausted simply by calculating a certain property such as a dipole moment or a bond angle. To rest contented with only this notion of reduction in chemistry would surely be to adopt a rather narrow stance on what constitutes epistemological reduction. Still, the difficulties of the kind mentioned above reveal the weakness of an explanatory approach which overestimates the ease with which chemical phenomena can be perfectly captured and explained by theoretical notions drawn from physics. 

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