Description

This course will start with the basics of Quantum Mechanics and Quantum Chemistry followed by use of the molecular modeling software GAUSSIAN. Topics to be covered include: Schrodinger equation and wave functions; Particle in a box; Particle in a ring; Heisenberg uncertainty principle; QM operators, Eigenvalue problem; Eigenvectors & eigenvalues; Hermitian operators and commutators; Harmonic oscillator & IR spectroscopy; Rigid Rotator & Rotational Spectroscopy; H-atom, H2+ion; using Mathematics to solve QM problems (e.g. atomic/molecular orbitals visualization), He-atom and variational method; Electron spin and Pauli exclusion principle; EPR/NMR; Semiempirical methods; Many-electron systems; Slater Determinants, Hartree and Hartree-Fock methods; Diatomic molecules; Born-Oppenheimer approx.