This class provides a basic introduction to the fundamentals of quantum chemistry. 

Course Learning Objectives

·        Describe the problems that lead to the development of quantum mechanics, including blackbody radiation and the ultraviolet catastrophe, the photoelectric effect, the double slit experiment, and line spectra.

·        Solve particle-in-a-box problems for 1, 2, and 3 dimensions.

·        Write the time-dependent and time-independent Schrödinger equations.

·        Define the terms: operators, eigenfunctions, eigenvalues, Hamiltonian, Hermitian operators, expectations values, wavefunctions and related concepts.

·        List the fundamental postulates of quantum mechanics.

·        Define the variational principle and explain its practical use in quantum chemistry.

·        Compare and contrast classical and quantum harmonic oscillators.

·        Explain zero-point motion for particle-in-a-box and harmonic oscillator problems.

·        Write down solutions for the quantum rigid rotor problem and compare and contrast classical and quantum angular momentum.

·        Discuss the concept of electron spin.

·        Explain how Bohr’s atomic model explains atomic hydrogen line spectra.

·        Solve the ground state hydrogen atom problem.

·        Describe the features of atomic orbitals.

·        Explain the difficulty in solving many electron problems.

·        Discuss the Pauli exclusion principle.

·        Describe approaches to solve the helium atom problem.

·        Explain the usefulness of Slater determinants.

·        Define the Aufbau principle.

·        Describe the relationship between atomic structure and the periodic law.

·        List advantages and limitations of the Hartree-Fock approach.

·        Describe the purpose of perturbation theory solutions to the many electron problem.

·        Describe the coupled cluster approach to the many electron problem.

·        Compare and contrast density functional theory to wavefunction theory, listing advantages and disadvantages of each.

·        Use state-of-the-art computational chemistry software to solve practical quantum chemistry problems.