量子化学与群铁论基础1.pptVIP

* * Quantum Chemistry and Group theory Dr. Ce Hao Room 228, Department of Chemistry Phone: 4708901 Cell phone:E-mail: haoce@ URL: /class/501141pchem/jiangyi/aboutus/haoce.htm 0 Introduction Thermodynamics Quantum mechanics Bulk properties(p,V,T,…) Macroscopic (N~1024) Properties of individual particle Microscopic (N=1) statistical mechanics Thermodynamic method Quantum mechanic method Statistical mechanic method 0.1 Quantum chemistry the branch of Physical chemistry the application of quantum mechanics to chemical problems, emerged as a new branch of chemistry. 0.2 The structure of science Law a summary of experience Hypothesis a tentative explanation that accounts for a set of facts and can be tested by further investigation. Theory a system of assumptions, accepted principles, and rules of procedure devised to analyze, predict, or explain the nature or behavior of phenomenon. Model a simplified version of the system that focuses on the essentials of the problem. 0.3 The methods of Quantum chemistry Atoms molecules E ? 0.2.1 Wave-function methods Pople 0.3 Density methods Kohn density functional theory Chemistry is not only test tubes and chemicals. In quantum chemistry, quantum mechanics is used to compute the properties of molecules and their interaction to study molecules and chemical processes. 0.4 applications of Quantum chemistry The three-dimensional structure of molecules can be accurately determined using quantum-chemical methods. One application of this is the development of new catalysts to generate very specific products such as drugs and plastics. Applications in organic chemistry Applications in biochemistry By selecting a limited number of atoms (20-60) from the active site of an enzyme, bonding and reaction mechanisms can be studied with quantum-chemcial methods. The surrounding protein is described with simpler methods. The model below shows a possible mechanism of how myoglobin in muscles protects itself a