Side-view (left) and top-view (right) plots of the bonding and the antibonding pi MOs of ethylene. The applicability of the top-view MO plots may be appreciated by considering larger systems where the side-view plots are less effective and numerical tabulations of eigenvectors are hard to interpret. For example, consider the somewhat larger molecule styrene whose highest occupied molecular orbital (HOMO) is shown in Figure. Sociology A Brief Introduction By Richard T Schaefer Ebook Library. This plot contains the following two essential features: 1. The relative signs of the MO coefficients mapped by two different colors.

The relative magnitude of the MO coefficients implied by the size of the circles. When focusing on these two aspects of a top-view plot, the dominant character of the MO can easily be deduced.

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$ python $PATH/huckel/huckel.py $input Where $input is the name of your MOLPRO output file. The program will ask you if your molecule has the same internuclear distances, and to enter such value.

A program is described and presented to readily plot the molecular orbitals from a Huckel calculation. The main features of the program and the scope of its applicability are discussed through some example organic molecules. (Contains 2 figures.). Title, Simple Huckel Molecular Orbital Theory Calculator. Url, Creator, Richard Cannings. Contributor, None listed. Publisher, None listed. Description, SHMO is an interactive program to perform electronic structure calculations within the 'Simple Huckel Molecular Orbital'. Huckel Determinant Solver. Diagram for simple Huckel Molecular Orbital systems. You can set up the determinant yourself or let the program do it.