Purchase of a Departmental Computer System

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The use of mini-supercomputers provides theoreticans with computing performance equal to that of large mainframe computers. Theoretical chemistry computations give both a quantitative description of the energetics and rates of elementary chemical reactions and also provides a qualitative understanding of the fundamental factors governing chemical changes. Most of these studies would not have been possible before the acquisition of the mini-supercomputer because the cost on the central mainframe computers or the computer time required would have been prohibitive. The applications of mini-computers are found in Theoretical Studies of Chemical Reactions. This award from the Chemistry Shared Instrumentation Program will help the Department of Chemistry at Texas A&M University to acquire a new departmental computer system. The areas of chemical research that the acquisition will impact are the following: 1. Carbon-Hydrogen Bond Activation and the Agostic Hydrogen 2. Electronic Structure in Solid State Chemistry 3. Photon and Electron Induced Ionization of Molecules 4. Statistical Mechanical Theories of Interfaces 5. The Development and Study of Multiconfigurational Techniques for the Electronic Transitions of Molecules