Louis Kijewski |
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Graphing Orbitals in Three Dimensions with Rotatable Density Plots
Louis Kijewski, Monmouth University |
This Mathcad document uses symmetry to simplify the evaluation of an eigenvalue problem by reducing a matrix to sparse form. The sparse matrix is then transformed to block diagonal form. Group theory is used to set up the calculations without going through the proofs of the methods. The ability to use symmetry principles to get the vibrational frequencies and other information about molecules with symmetry is an important asset to any chemist. | |

Using a Computer to Help Understand How Symmetry Principles Reduce Calculations
Louis Kijewski, Monmouth University |
This Mathcad document uses symmetry to simplify the evaluation of an eigenvalue problem by reducing a matrix to sparse form. The sparse matrix is then transformed to block diagonal form. Group theory is used to set up the calculations without going through the proofs of the methods. The ability to use symmetry principles to get the vibrational frequencies and other information about molecules with symmetry is an important asset to any chemist. |