computer-assignment-1 - Chem. 540, Fall 2010 Instructor:...

Info iconThis preview shows page 1. Sign up to view the full content.

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

Unformatted text preview: Chem. 540, Fall 2010 Instructor: Nancy Makri Computer Assignment 1 Wavefunctions and Matrix Elements In this assignment you will plot wavefunctions, normalize them, and calculate bra-kets, i.e., overlaps of states and matrix elements of operators. Consider the un-normalized states 1 % and 2 % , whose wavefunctions are 2 2 ( ) ( ) 1 1 2 2 ( ) , ( ) x a x b x x e x x e ---- = = % % % % . (a) Enter these functions in your symbolic algebra program and graph them for at least two different sets of parameters. Observe how the functions change as you increase/decrease the values of the parameters. (b) Go back to the general parametric form and use symbolic (i.e., not numerical) integration to calculate the normalization integrals 1 1 2 2 , % % % % . Divide by the square root of the normalization integrals to obtain the normalized states 1 and 2 , with wavefunctions 1 1 4 4 2 2 1 1 4 4 ( ) ( ) 1 1 2 2 (2 ) (2 ) ( ) , ( ) x a x b x x e x x e...
View Full Document

This note was uploaded on 02/08/2012 for the course CHEM 540 taught by Professor Mccall during the Fall '08 term at University of Illinois, Urbana Champaign.

Ask a homework question - tutors are online