1. Object: By using molecular simulation computer program, we can analyze the information of molecules like energy gap between HOMO and LUMO, 3D structure, UV spectrum, etc. We can practice the method of using this program and know the principal of these kinds of programs.
2. Apparatus: PC, Material studio program (DMol3, VAMP)
1. The material studio program is operated.
2. A new project document is created and the Perylene molecule is sketched.
3. Geometry optimization is run by VAMP calculation.
4. By using VAMP calculation again, we can calculate the energy like UV/Vis spectrum. (Before we start running, we have to set ‘ZINDO’ and ‘CNDO/1’ at Hamiltonian which is in the setup tap and ‘CIS’ at CI type which is in the electronic tap. We also have to check the ‘UV/Vis box’ which is in the properties tap.)
5. UV/Vis spectrum is gotten by VAMP analysis.
6. Geometry optimization is run again by DMol3 calculation. We can know the structure of molecule more detail than previous process.
7. By using DMol3 calculation again, we can calculate the energy like electron density and deformation density and HOMO, LUMO levels. (Before we start running, we have to check the ‘Electron density box’, ‘Deformation density’, ‘Orbitals box’ which is in the properties tap.)
8. The total electron density, deformation electron density, HOMO-LUMO levels are imported by DMol3 analysis.