Computer for Theoretical Chemistry and Chemical Physics

点击翻译按钮获取中文摘要

The theoretical treatment of atomic and molecular systems has benefited greatly in the past thirty years from the development and evolution of high speed computing facilities. In particular, with the help of computers, scientists are now able to explore the myriad implications of the quantum theory and statistical mechanics, and analyze much more completely the information derived from experiements. As a result, we scientists are much closer to realizing the eventual goal of being able to understand and predict the structure, dynamics, and reactivity of atoms and molecules. Electronic structure theory has been one of the primary beneficiaries of the increased capacity and speed present in modern computers. This award from the Chemistry Shared Instrumentation Program will aid the Chemistry Department at the University of Nevada - Reno purchase a mini-supercomputer. This computer will be used in the following research areas of study: 1. Electron Impact Ionization 2. Properties of Doubly Excited States 3. The Effects of Rotation on Vibrational Mixing 4. Quantum Dynamics and Non Adiabatic Processes 5. Radiationless Relaxation of Excited Polyatomics in Condensed Media 6. Intramolecular Dynamics of Transient Complexes in Chemical Reactions.