Theoretical chemistry

Theoretical chemistry is the use of non-experimental reasoning to explain or predict chemical phenomena. In recent years, it has consisted primarily of quantum chemistry, i.e., the application of quantum mechanics to problems in chemistry. Theoretical chemistry may be broadly divided into electronic structure, dynamics, and statistical mechanics. In the process of solving the problem of predicting chemical reactivities, these may all be invoked to various degrees. Other "miscellaneous" research areas in theoretical chemistry include the mathematical characterization of bulk chemistry in various phases (e.g. the study of chemical kinetics) and the study of the applicability of more recent math developments to the basic areas of study (e.g. for instance the possible application of principles of topology to the study of electronic structure.) The latter area of theoretical chemistry is sometimes referred to as mathematical chemistry.

Related Topics:
Chemical - Quantum chemistry - Quantum mechanics - Reactivities - Chemical kinetics - Mathematical chemistry

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Much of this may be categorized as computational chemistry, although computational chemistry usually refers to the application of theoretical chemistry in an applied setting, usually with some approximation scheme such as certain types of post Hartree-Fock, Density Functional Theory, semi-empirical methods (like for instance PM3) or force field methods. Some chemical theorists apply statistical mechanics to provide a bridge between the microscopic phenomena of the quantum world and the macroscopic bulk properties of systems.

Related Topics:
Computational chemistry - Post Hartree-Fock - Density Functional Theory - Empirical - PM3 - Force field - Statistical mechanics

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Theoretical attacks on chemical problems go back to the earliest days, but until the formulation of the Schrödinger equation by the Austrian physicist Erwin Schrödinger, the techniques available were rather crude and speculative. Currently, much more sophisticated theoretical attacks based on quantum mechanics are in vogue.

Related Topics:
Schrödinger equation - Austria - Physicist - Erwin Schrödinger

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