Purchase of a Departmental Computer System

微型超级计算机的使用为理论工作者提供了 计算性能相当于大型主机 电脑 理论化学计算给出了 的能量学和速率的定量描述 基本化学反应，也提供了定性的 了解影响化学品的基本因素 变化 这些研究中的大多数都是不可能的 在购买迷你超级计算机之前， 中央大型计算机的成本或计算机时间 所需要的是禁止的。 的应用 微型计算机在化学理论研究中被发现 反应. 化学共享仪器计划（Chemistry Shared Instruments Program） 将帮助德克萨斯农工大学化学系 购置一套新的部门电脑系统 领域 化学研究，收购将影响是 以下内容： 1. 碳氢键活化与原子氢 2. 固体化学中的电子结构 3. 光子和电子诱导的分子电离 4. 界面统计力学理论 5. 多构型的发展与研究 分子电子跃迁技术

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