computer-assignment-1

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

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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...
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## 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.

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