CH4007 Quantum Chemistry

Many-electron wave functions: insolubility of the Schroedinger equation. Ground and excited state of the helium atom. Effect of electron exchange on the wave function and on the energy. Electron spin wave function and total electronic wave function.

Pauli exclusion principle: discussion of the singlet and triplet states of the He atom. Hund's Rule. Electron correlation. The Slater determinant. Self-consistent field theory. Accurate calculations of atomic state energies. Accurate calculations on small molecules (H2). Computational quantum chemistry. Gaussian orbitals. Schroedinger equation for the rigid rotor. Rotational wave functions. Selection Rules. Fermiian and Boseian molecules. Nuclear spin states. Spin isomerism and its effect on rotational levels. Ortho- and para-hydrogen. The interaction of radiation with matter. Time-dependent wave functions and evolution of electronic states. Transition probability.

Qualitative Molecular Orbital Theory: Walsh diagrams.


Notes: QM tunnelling (doc)

Notes: SPIN_ROT (pdf)

Notes: Radiation (pdf)