CHEM6670Notes1 - Introduction Tentative schedule CHEM 6670...

Info iconThis preview shows pages 1–4. Sign up to view the full content.

View Full Document Right Arrow Icon
Introduction 1 CHEM 6670 Computational Chemistry & Biophysics January 15, 2008 Course instructor: Dr. Jana Khandogin Jana.Khandogin@ou.edu Course web site: http://ccb.ou.edu/teaching.aspx Tentative schedule Jan Introduction to quantum mechanics 1 Introduction to quantum mechanics 2 3 Electronic structure methods Feb 4 Electronic structure calculations: case studies 5 6 Statistical mechanics 7 Computer simulation methods p Mar 8 Computer simulation methods 9 Advanced simulation techniques 10 Molecular dynamics simulations: case studies 2 Tentative schedule Mar 1 Mid rm exam 11 Mid term exam Introduction to computational chemistry software April 12 Projects in quantum calculations and molecular simulations 13 Projects in quantum calculations and molecular simulations 14 Projects in quantum calculations and molecular simulations j q 15 Projects due May 16 Final presentation 3 What is molecular modeling? et b xperimental wet lab experiment real world experimental data classification abstraction simplification approximation generalization validate test hypothesis formulate new hypothesis predictions theoretical models computational methods Obtain microscopic quantities extract macroscopic quantities 4
Background image of page 1

Info iconThis preview has intentionally blurred sections. Sign up to view the full version.

View Full DocumentRight Arrow Icon
Introduction 2 Levels of molecular modeling 5 Van Gunsteren et al, Angew Chem 2006. Building blocks of a molecular system electrons macromolecules atoms molecules ensemble of molecules uantum 6 nuclei Quantum calculations Molecular simulations Typical questions for quantum calculations What is the geometric arrangement of atoms in a molecule? hat is the energy difference between one structure and What is the energy difference between one structure and another, between ground state and excited states? What is the energy to break a chemical bond? Can we predict and explain magnetic properties, such as NMR shifts or coupling constants? What are the chemical reaction energies and rates? What are the transition state structures? How can we understand chemical interactions in terms of molecular orbitals ? 7 Wave function postulate Postulate. Every system of particles can be described with a wave nction, function, which must be continuous, single valued and square integrable. The probability of finding the system at time t and position between is: ) , ( t r r Ψ r r r r r 2 * r d r r r r r + and Wave function is normalized : 8 r d t r r d t r t r ) , ( ) , ( ) , ( Ψ = Ψ Ψ (Born’s probability interpretation of the wave function) 1 ) , ( ) , ( ) , ( 2 * = Ψ = Ψ Ψ r d t r r d t r t r r r r r r
Background image of page 2
Introduction 3 Operator postulate Postulate. Any physical observable (measurable property of a stem) is associated with a mathematical operator, which system) is associated with a mathematical operator, which is linear and hermitian.
Background image of page 3

Info iconThis preview has intentionally blurred sections. Sign up to view the full version.

View Full DocumentRight Arrow Icon
Image of page 4
This is the end of the preview. Sign up to access the rest of the document.

Page1 / 7

CHEM6670Notes1 - Introduction Tentative schedule CHEM 6670...

This preview shows document pages 1 - 4. Sign up to view the full document.

View Full Document Right Arrow Icon
Ask a homework question - tutors are online