Computers physical chemistry laboratory

Structural and Computational Physical-Chemistry Laboratory West University of Timisoara Timisoara Romania... 

The growth of computational chemistry and the ready availability of commercial ab initio packages has had a dramatic effect on the way that physical chemistry is practiced in the contemporary research laboratory. The clear implication is that without integration of computational chemistry into our physical chemistry laboratory curriculum we will be failing to teach our students how contemporary research is conducted. Fortunately, a number of approaches to including computational chemistry in the physical chemistry laboratory have been developed. These range from modifications of the full course to individual computational chemistry exercises for the laboratory. These developments can be found in Table VII. 

Introduction of Computational Chemistry into the Physical Chemistry Laboratory 90... 

In addition to computational chemistry, another use of computers in lab is the use of computers in the collection of experimental data. Two cited experiments (101,102) described the use of LabView in the physical chemistry laboratory, while the third involved computer data acquisition in an osmometry experiment (103). 

One of the points made in Schwenz and Moore was that the physical chemistry laboratory should better reflect the range of activities found in current physical chemistry research. This is reflected in part by the inclusion of modem instrumentation and computational methods, as noted extensively above, but also by the choice of topics. A number of experiments developed since Schwenz and Moore reflect these current topics. Some are devoted to modem materials, an extremely active research area, that I have broadly construed to include semiconductors, nanoparticles, self-assembled monolayers and other supramolecular systems, liquid crystals, and polymers. Others are devoted to physical chemistry of biological systems. I should point out here, that with rare exceptions, I have not included experiments for the biophysical chemistry laboratory in this latter category, primarily because the topics of many of these experiments fall out of the range of a typical physical chemistry laboratory or lecture syllabus. Systems of environmental interest were well represented as well. 

Step four in the interfacing operation is the use of computer software to communicate with a device and to capture the information it sends for analysis and display. This can be done at a basic level using machine language or higher programming tools such as Visual Basic, but increasingly this capability is provided by manufacturers of instraments, measurement systems, or interface boards. This relieves the user of much of the effort in interfacing devices and allows efficient and easy set up of different experiments typically done in physical chemistry laboratories. As illustration, we consider two examples of measurement approaches that can be used in a number of the experiments in this book. 

Computational work had also begun to flourish in the group of Charles Coulson in the Mathematical Institute at Oxford. Not only was molecular electronic structure work done there but also heavy-particle scattering, and quite a lot of that aspect of the work can be discovered by reading the book by Levine, who was in the Mathematical Institute at the time. Computational work had also begun in the Physical Chemistry Laboratory chiefly with Peter Atkins and his students with their interests in NMR and ESR simulation, and... 

Laboratory of Structural and Computational Physical-Chemistry for Nanosciences and QSAR, Department of Biology-Chemistry, Faculty of Chemistry, Biology, Geography,... 

Associate Professor of Theoretical Physical Chemistry, Head of Laboratory of Stmctural and Computational Physical Chemistry Biology-Chemistry Department, West University of Timisoara, Romania... 

Yu-San Cheung obtained his B.Sc. (1992) and M.Phil. (1994) degrees from CUHK, and Ph.D. (1999) from Iowa State University. His research interests in his postgraduate studies included computational chemistry and laser spectroscopy, and he has published about 30 papers in international journals. In July 1999 he joined CUHK and he is now a Lecturer in the Department of Chemistry. In this capacity he is in charge of all the undergraduate physical chemistry laboratory courses in the department. 

I thank Dr. W. G. Richards, Physical Chemistry Laboratory, Oxford University, U.K., for providing a microcomputer version, SURFAC, of the Pearlman s program for computing surface area of molecules. 

Drexel undergraduate students in both the lecture and the laboratory of physical chemistry have b n using TKISolver for such calculations as least squares fitting of experimental data, van der Waals gas calculations, and quantum mechanical computations (plotting particle-in-a-box wavefunctions, atomic orbital electron densities, etc.). I use TKISolver in lectures (on a Macintosh with video output to a 25" monitor) to solve simple equations and plot functions of chemical interest. 

Chapter 3, by Nicolaides and Tomioka, on the generation and characterization of biscarbenes, bisnitrenes, and carbenonitrenes illustrates how computational methods can serve as a valuable tool in understanding highly reactive intermediates. Given that many of the high-level computations can be performed on desktop computers, computation is likely to become a more common tool in physical organic chemistry laboratories. A future volume in this series will be devoted to computational methods in photochemistry. 

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 ... 

Computational chemistry is essential in a modem physical chemistry course. One approach would be to use laboratory time to have students work through a number of exercises accompanied by elaboration of the concepts in lecture or pre-laboratory discussions. Each of die major computational chemistry software packages come with workbooks or tutorials for learning the software. For example, students can learn by completing exercises in the Spartan tutorials (57). Similar approaches can be taken when using Gaussian (38) and Hyperchem (39) tutorial or exercise collections. 

Introduction of a Computational Laboratory into the Physical Chemistry Curriculum... 

Computational methods are of increasing importance in the chemical sciences. This paper describes a computational chemistry laboratory course that has been developed and implemented at the University of Michigan as part of the core physical chemistry curriculum. This laboratory course introduces students to the principle methods of computational chemistry and uses these methods to explore and visualize simple chemical problems. 

The prerequisites for the course include two years of chemistry, including organic, analytical, and an introductory inorganic chemistry course, one year of calculus-based physics, three terms of calculus, and introduction to differential equations usually taken concurrently. Most students take the computational laboratory concurrent with the physical chemistry lecture course covering... 

By the late 20th century, continued calls for the revision of the physical chemistry curriculum were being heard (2-8). These calls were for a significant modernization of both the lecture and laboratory curriculum involving an inclusion of modem research topics into the lecture and the laboratory, the deletion or movement of selected material into other courses, and a reduction in the writing requirements for the laboratory. More specifically, the need for experiments and discussion relating to the incorporation of laser and computer technology has intensified with the spread of these devices into all the chemistry subdisciplines. The ACS published a selection of modernized experiments in an earlier volume (5). 

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