Theoretical chemistry

Theoretical chemistry uses physical theories and mathematical models to explain chemical systems and predict their properties and behavior.

Quantum chemistry: The application of quantum mechanics to explain and predict molecular structure, properties, and reactions. It supplies the microscopic framework for calculating how electrons shape chemical behavior.
Quantum mechanics: The physical theory describing matter and energy at atomic and subatomic scales. It is the foundational theory from which molecular electronic models are built.
Computational chemistry: The use of computer programs to calculate chemical structures, properties, and processes. It implements theoretical models to generate numerical predictions for chemical systems.
Walter Heitler: A German physicist whose work with Fritz London applied quantum mechanics to chemical bonding. His 1927 hydrogen-molecule calculation helped launch quantum chemistry.
Physical chemistry: The branch of chemistry that applies physical principles to chemical systems and processes. It is the broader discipline within which theoretical chemistry is one approach.
Schrödinger equation: A fundamental equation describing how a quantum system's state changes or, in stationary cases, its allowed energies. Its molecular solutions underpin predictions of electronic structure and chemical properties.
Statistical mechanics: The framework connecting microscopic states of a system to its macroscopic thermodynamic properties. It links molecular-level calculations to measurable quantities such as temperature and free energy.
Reaction mechanism: A stepwise account of the elementary molecular events by which reactants become products. Energy calculations help identify plausible pathways and rate-limiting steps.
Fritz London: A German physicist known for foundational work on molecular bonding and intermolecular forces. His quantum treatment with Heitler showed how theory could explain a chemical bond.
Mathematical chemistry: The use of mathematical methods to represent, analyze, and predict chemical structures and phenomena. It overlaps with theoretical chemistry but emphasizes mathematical formalisms across chemical topics.

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