CHM216_PS1 - CHEM 216 Problem Set 1. For these problems you...

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Unformatted text preview: CHEM 216 Problem Set 1. For these problems you will need software to determine eigenvalues of matrices - I recommend ‘freemat’ (http://freemat.sourceforge.net) since it is available for all platforms (Windows, Mac OSX, Linux) and, as the name suggests, is free. Other possibilities (that cost money) are Matlab and Mathematica. The syntax for matrix diagonalization (for freemat and matlab) is: >matrix=[0 1 0 0;1 0 1 0; 0 1 0 1; 0 1 1 0] >[eigenvectors,eigenvalues]=eig(matrix) matrices are enclosed in [square brackets], each row of the matrix ends with a semicolon; For applying the Hückel model to any particular problem, the matrix is constructed as follows. The diagonal matrix elements represent the energies of the component p orbitals. If they are set to zero, then all atoms are the same and all energies are relative to an isolated or- bital. More electronegative/electropositive orbitals can be indicated by changing the value of the appropriate diagonal element....
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This note was uploaded on 09/08/2010 for the course CHEM 9 at San Jose State University .

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CHM216_PS1 - CHEM 216 Problem Set 1. For these problems you...

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