Educational research quantum chemistry

It should also be acknowledged that in recent years computational quantum chemistry has achieved a number of predictions that have since been experimentelly confirmed (45-47). On the other hand, since numerous anomalies remain even within attempts to explain the properties of atoms in terms of quantum mechanics, the field of molecular quantum mechanics can hardly be regarded as resting on a firm foundation (48). Also, as many authors have pointed out, the vast majority of ab initio research judges its methods merely by comparison with experimental date and does not seek to establish internal criteria to predict error bounds theoretically (49-51). The message to chemical education must, therefore, be not to emphasize the power of quantum mechanics in chemistry and not to imply that it necessarily holds the final answers to difficult chemical questions (52). 

See Servos, Physical Chemistry from Ostwald to Pauling, 128133, 265274 and especially on molecular spectroscopy and quantum chemistry, see Assmus, "Molecular Structure." Assmus notes the interest of Niels Bohr, H. A. Kramers, and Wolfgang Pauli in Dennison s Ph D. dissertation, "Molecular Structure and the Infrared Spectrum of Methane" in Alexi J. Assmus, "The Creation of Postdoctoral Education and the Siting of American Scientific Research," MS. 

Physical chemistry and physics may be different fields but they have some important features in common they are abstract they both use mathematics they overlap in some content areas (such as thermodynamics and quantum mechanics). To a large extent, science and physics educators started research on basic physics concepts that also are used in physical chemistry. Consequently, physical chemistry education research owns much to the work that has been done in physics education and has much in common with it. For example, they share some of the research methodology and an interest in studying the relationship between the physical description of phenomena and its mathematics description in the learner s mind. 

Next, we review findings of educational research about the main areas of physical chemistry. Most of the work done was in the areas of basic thermodynamics and electrochemistry, and some work on quantum chemistry. Other areas, such as chemical kinetics, statistical thermodynamics, and spectroscopy, have not so far received attention (although the statistical interpretation of entropy is treated in studies on the concepts of thermodynamics). Because many of the basics of physical chemistry are included in first-year general and inorganic courses (and some even in senior high school), many of the investigations have been carried out at these levels. 

The dictionary defines simulation as the representation of the behavior or characteristics of one system through the use of another system (/). The use of simulations in chemistry is prevalent enough to have been the subject of educational research (2-5). In a lot of the corresponding software, the objects being represented are the chemicals and pieces of equipment of an actual laboratory or, equally common, cartoon-style abstractions of chemical concepts. Students thus get to manipulate simulated glassware, prepare solutions by dragging icons, or shuffle electrons to satisfy the rules of quantum mechanics. In software for beginners, they may on occasion even cause fake explosions. 

Modern methods of computational quantum chemistry are now sufficiently accurate and easy to use that they are indispensable tools in chemical research and education. Our goal has been to give you a comprehensive introduction to molecular quantum mechanics so you can easily read more advanced treatments and begin to use commercially available software with intelligence and confidence. 

Eric Scerri studied chemistry at the Universities of London, Cambridge, and Southampton. He holds a Ph.D. in history and philosophy of science from King s College, London, where he wrote a thesis on the question of the reduction of chemistry to quantum mechanics. He has held several appointments in the United States, including a postdoctoral fellowship at Caltech, and is currently visiting professor in the chemistry department at Purdue University in Indiana. Scerri is the founder of the journal Foundations of Chemistry (http //www.wkap.nl/journals/foch), and has published extensively on the philosophy of chemistry in Synthese, the PSA proceedings. International Studies in Philosophy of Science, British Journal for the Philosophy of Science, and Erken-ntnis, as well as in American Scientist, Scientific American, the Journal of Chemical Education, and other chemistry journals. His research interests include philosophical and historical aspects of quantum chemistry and the periodic system, as well as general issues in philosophy of chemistry. 

Sanchez Gomez, P. J., Martin, F. (2003). Quantum versus classical chemistry in university chemistry education A case study of the role of history in thinking the cnrriculum. Chemistry Education Research Practice, 4(2), 131-148. 

As part of the education for graduate students, ETH Zurich, like many other European universities, does not offer a graduate school , but advanced lectures in molecular dynamics and molecular simulation (W. F. van Gunsteren), and numerical quantum chemistry (T. K. Ha, H. P. LUthi) are offered. In these courses the modern methods in molecular dynamics and ab initio quantum chemistry are addressed and discussed based on examples from the current research literature. These lectures are also part of the ETH Computational Science and Engineering curriculum, a program which offers a degree based on an education with an interdisciplinary character (chemistry, physics, biology, mathematics, and computer science see http //www.inf.ethz.ch/departinent/WR/RW/). 

In Sweden, where chemistry remained an atheoretical science, the periodic system did not bring about any change in education or research. The periodic system also did not impress chemists in France and Spain, where there was a long tradition of and debate about the classification of matter. Some research considered the system to be the worst kind of natural classification, which did not show chemical analogies clearly. Before the advent of atomic structural theories and quantum... 

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