高斯讲座和教你怎样分析NBO输出文件.pdf

Quantum Simulations of Molecules and Materials Many simulation methods have been developed based on quantum mechanics to predict the molecular nature of molecules and materials. In this course we will focus on: •The application of these methods to solving current problems in research How to perform a simulation How to choose a method of simulation How to choose a basis sets, etc. How to understand and interpret our results •We will briefly describe the fundamental theory behind these methods. Examples of systems that can be simulated: Reactions: •Docking of proteins, enzymes and substrates. •Reactions in combustion and atmospheric chemistry •Reactions on catalytic metal surfaces. •CVD reactions on surfaces for growing thin films. •Polymerization reactions •Diffusion through a material Properties: •Molecular structure, including transition state structure •Energy, bond energies, activation energies, heats of reaction •Atomic forces •Vibrational frequencies, intensities, and transition moments •entropy and entropy of reaction •Dipole, quadrapole, etc. moments. Electron densities. •NMR constants •Force constants, •Potential energy surfaces, and kinetics Quantum Mechanics Review Lecture 1 Page 1 Reactor Modeling Scheme Reactants Reactor Products Reaction Reactions and Generators Intermediates Kinetic Databa