CHEM-E4115 - Computational Chemistry I, 07.01.2019-21.02.2019
This course space end date is set to 21.02.2019 Search Courses: CHEM-E4115
Quantum Chemistry assignments 2 and 3
Computational assignment (choose 2 assignments from below)
1. Compute the vibrational spectra, it’s IR and Raman intensities of benzene and phenol. Compare that to the experimental spectra from database. Choose the methods and basis. Motivate the method and basis. Use the orca_pltvib tool to visualize the vibrational modes. Assign the modes.
2. Compute the binding energy and Free energy of ammonia water at 100 K, 300 K and 500 K. What can you say of the bonding. Use MP2 level of theory and relatively large basis.
3. Investigate the solvation effect of methanol molecule. Do the calculations in gas phase, toluene and water. See the change in dipole moment, vibrational frequencies, IR intensities and the solvation energy. Do a vibration calculation of a water tetramer (it is a planar ring, square). What you can say of the O-H stretching frequencies compared to the solvation calculation.
4. Do an AIMD simulation of HCl in water. Use the CP2K program and 31 water + HCl system. The input, instructions to use CP2K starting xyz file are in CC-examples dir. What happen to the HCl molecule. What happen to the H originally bonded to Cl. How the Cl is solvated (how the waters are oriented and how many there are). (note the calculations takes ca. 8 h with 12 cores or 2.5 h with 36 cores).
- 4 January 2019, 11:12 AM