![]() ![]() PPT – Simple Huckel Molecular Orbital SHMO Program A talk presented at University of Osnabrueck as part of Power. Point presentation ? What does SHMO program do? Applications 3? Introduction 4. Shodor > CSERD > Catalog > Simple Huckel Molecular Orbital Theory. Simple Huckel Molecular Orbital Theory Calculator: Url. SHMO is an interactive program to perform electronic structure calculations within the 'Simple.SHMO program interactive program to perform electronic structure calculations within the Simple Huckel Molecular Orbiatl approximations ? Orbital Interaction Theory of Organic Chemistry, A. Raulk, Wiley Interscience, 1. Advanced Organic Chemistry, Part A Structure and Mechanisms, 3rd Ed.,F. A. Carey and R. J. Coop., 1. 99. 3 5. Mathematically, the molecular orbital are treated as a linear combination of atomic orbitals, so that the wave function, ?, is expressed as a sum of individual atomic orbitals, ?,multiplied by appropriate weighting factors (coefficients),c, ? Molecular Modelling Assignment Huckel Molecular Orbital (HMO). Example of Use of the HUCKEL1 Program As a simple introduction to this software. What does SHMO program do? It is always recommend to access its original site (http//www. SHMO is still a new program and may contain some bugs. ![]() If you find a bug restart and document the sequence of events that led you to the bug. Email that information to Dr. The graph shows energies. Click on the energies to view the MO's for that particular energy level. You can extract more information by clicking on Show Data Table and Show Orbital icons . ![]() APPROXIMATE LCAO MOLECULAR ORBITAL THEORY(H. Physik, 1. 93. 1, 7. Benjamin, Menlo Park, CA, 1. Streitwieser, Jr., A., . This is a completely general result: taking a linear combination of n AOs of any kind (s, p, d..) leads to a set of n simultaneous equations. Assumptions of H. They are related to the energy of interaction between electrons in i and j. Http:// SHMO is the Simple Huckel Molecular Orbital Theory calculator, which greatly simplifies the process of constructing pi molecular orbitals. Use it to leave construction up to. Interactive programs (MOINT and MOOBJ) that solve the eigenvalue / eigenvector problem of the Simple Huckel Matrix. Slide 1 Simple Huckel Molecular Orbital (SHMO) Program A talk presented at University of Osnabrueck as part of the seminar on “ Software for Modelling and Data Analysis”
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