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

Info iconThis preview shows pages 1–3. Sign up to view the full content.

View Full Document Right Arrow Icon

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

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

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 i = i 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 ( r j ) d i method + V Cmethod = i N j =2 r i r j r j + V i d Where ( r j ) r j is the mean field term. j =2 r i r j V i method exchange term (pauli exchange) V Cmethod correlation term....
View Full Document

Page1 / 3

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

This preview shows document pages 1 - 3. Sign up to view the full document.

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