香港大学《量子化学》课件.pptVIP

Assignment: Calculate the structure, ground state energy, molecular orbital energies, and vibrational modes and frequencies of a water molecule using Hartree-Fock method with 3-21G basis set. (due 30/10) 1. L-Click on (click on left button of Mouse) “Startup”, and select and L-Click on “Program/Hyperchem”. 2. Select “Build’’ and turn on “Explicit Hydrogens”. 3. Select “Display” and make sure that “Show Hydrogens” is on; L-Click on “Rendering” and double L-Click “Spheres”. 4. Double L-Click on “Draw” tool box and double L-Click on “O”. 5. Move the cursor to the workspace, and L-Click release. 6. L-Click on “Magnify/Shrink” tool box, move the cursor to the workspace; L-press and move the cursor inward to reduce the size of oxygen atom. 7. Double L-Click on “Draw” tool box, and double L-Click on “H”; Move the cursor close to oxygen atom and L-Click release. A hydrogen atom appears. Draw second hydrogen atom using the same procedure. Ab Initio Molecular Orbital Calculation: H2O (using HyperChem) 8. L-Click on “Setup” select “Ab Initio”; double L-Click on 3-21G; then L-Click on “Option”, select “UHF”, and set “Charge” to 0 and “Multiplicity” to 1. ?? 9. L-Click “Compute”, and select “Geometry Optimization”, and L-Click on “OK”; repeat the step till “Conv=YES” appears in the bottom bar. Record the energy. 10.L-Click “Compute” and L-Click “Orbitals”; select a energy level, record the energy of each molecular orbitals (MO), and L-Click “OK” to observe the contour plots of the orbitals. 11.L-Click “Compute” and select “Vibrations”. 12.Make sure that “Rendering/Sphere” is on; L-Click “Compute” and select “Vibrational Spectrum”. Note that frequencies of different vibrational modes. 13.Turn on “Animate vibrations”, select one of the three modes, and L-Click “OK”. Water molecule begins to vibrate. To suspend the animation, L-Click on “Cancel”. The Hartree-Fock treatment of H2 + e-