# Lec4 (1) - 10.675 LECTURE 4 RICK RAJTER 1 Today Dirac...

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Unformatted text preview: 10.675 LECTURE 4 RICK RAJTER 1. Today Dirac Notation → → Exploring PES → Algorhythms for Geometry Optimization → Zero Point Energies and Stat Mech. 2. Concepts minima and transition states. 3. PES - Potential Energy Surface C 2 H 6 ). Example: Rotation of carbon-carbon bond in ethane ( In general, one can look at E o as a function of any parameter. In this example, we will use orientation. 3N - 6 degrees of freedom. Date : Fall 2004. 1 2 RICK RAJTER BO approximation (atoms are fixed, nuclei mass is infinite). 4. Method H method Ψ i = i Ψ i i H method = − 1 2 N Z k + V method i r 1 K 1 2 − Where V 1 varies depending on the method we are using. Examples of Methods: Molecular obital vs Density functional theory. V method N ρ ( r j ) d i χmethod + V Cmethod = i N j =2 r i − r j r j + V i d Where ρ ( r j ) r j is the mean field term. j =2 r i − r j V i χmethod exchange term (pauli exchange) V Cmethod correlation term....
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Lec4 (1) - 10.675 LECTURE 4 RICK RAJTER 1 Today Dirac...

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