Reference no: EM133108840

CH3304 Advanced Physical Chemistry

Question 1. discuss the application of band structure to understand the electronic structure of solids;

Question 2. describe how the band structure is affected by the introduction of an interface;

Question 3. describe the basic ideas behind the periodic quantum chemistry approach to theoretical analysis of solid state structure;

Question 4. understand the application of Bloch functions to obtain wavefunctions for periodic systems;

Question 5. understand the concept of reciprocal space in describing wavefunctions and use of sampling to determine approximate band structures;

Question 6. understand how and why the electrical, magnetic and optical properties of a molecular solid depend crucially on the crystal structure of the solid.

Question 7. know the form of the Schrödinger equation for model systems, and requirements for acceptable solutions

Question 8. explain the Born-Oppenheimer approximation and its use in electronic structure calculations;

Question 9. appreciate how the Pauli principle is applied to quantum mechanical treatment of atoms and molecules;

Question 10. understand the use of the Variation theorem in finding approximate solutions to the Schrödinger equation;

Question 11. describe the essential features of the Hartree-Fock method for atoms and molecules;

Question 12. define electron correlation, appreciate its importance in chemical phenomena, and discuss methods for its calculation;

Question 13. discuss the difference between time and ensemble averages and the role of the ergodic hypothesis;

Question 14. give definitions of the partition function for translational, rotational and vibrational degrees of freedom;

Question 15. calculate thermodynamic quantities such as internal energy, entropy and heat capacity from partition functions;

Question 16. understand the role of potential energy surfaces and partition functions in determining rates of reaction;

Question 17. use transition state theory to predict reaction rates from relevant molecular properties;

Question 18. find exact solutions of the Schrödinger equation for model systems;

Question 19. use computational methods to construct approximate wavefunctions and energies for chemical phenomena;

Question 20. critically assess methods for calculation of molecular electronic structure for different classes of problem.