Molecular Symmetry, Group Theory and Applications (57P)
Molecular Symmetry, Group Theory and Applications (57P)
Molecular Symmetry, Group Theory and Applications (57P)
This note provides a systematic treatment of symmetry in chemical
systems within the mathematical framework known as group theory. Topics covered
includes: Symmetry operations and symmetry elements, Symmetry classification of
molecules – point groups, Symmetry and physical properties, Combining symmetry
operations: group multiplication, Constructing higher groups from simpler
groups, Mathematical definition of a group, Transformation matrices, Matrix
representations of groups, Properties of matrix representations, Reduction of
representations, Irreducible representations and symmetry species, Bonding in
diatomics, Bonding in polyatomics, Molecular vibrations, Group theory and
molecular electronic states.
These
lecture notes have been prepared to give an introduction into the foundations of
atomic and molecular physics with an emphasis on the interaction of these atomic systems
with light, and in more general, with electromagnetic fields. Topics covered
includes: Wave-corpuscular duality of photons and massive particles, Angular
momentum in quantum mechanics, Atomic spectra, simple models of atoms, Spin and
the fine structure, Many-body problems, systems of identical particles,
Molecular structure and spectra, Bose Einstein Condensation, Elements of
coherent atom field interactions, Atoms in Strong Fields, Photons, A quantum
paradox and the experiments.
This lecture note explores a wide range of techniques and applications in
molecular modeling and computational chemistry. Topics covered includes: ab
Initio and Semi-Empirical Quantum Mechanics, Molecular Mechanics and Dynamics
Simulation, Electrostatics, Coarse Graining Biomolecular Structure Prediction,
Advanced Electrostatics for Force Fields, Molecular Dynamics Simulation, Monte
Carlo Methods.