Use a program that can display molecular orbitals, Use the HF/6-31G* method to display each of the

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Use a program that can display molecular orbitals, Use the HF/6-31G* method to display each of the occupied MOs and the lowest unoccupied MO (LUMO) of H2O. Describe each occupied MO as predominantly inner-shell, bonding, or lone pair. For each lobe (region) of each MO, state which atoms are involved and whether the lobe is positive or negative. Give the HF/6-31G* orbital energy and the symmetry species of each of these MOs. (If you are using the online WebMO Demo, after you get the optimized-geometry model using Gaussian, click on New Job Using This Geometry, click the right arrow, choose Gaussian, click the right arrow, then choose Molecular Orbitals as the Calculation. When you get the output model, scroll down to see the list of MOs and click the magnifying glass for the MO you want to view. You can right-click on an MO surface and choose Opacity to change the type of display.
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Quantum Chemistry

ISBN: 978-0321803450

7th edition

Authors: Ira N. Levine

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