Theoretical chemistry



Theoretical chemistry involves the use of physics to explain or predict mathematical chemistry.

Much of this may be categorized as statistical mechanics to provide a bridge between the microscopic phenomena of the quantum world and the macroscopic bulk properties of systems.

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 approaches, based on Quantum Field Theory and Nonequilibrium Green Function Theory are in vogue.

Branches of theoretical chemistry

Quantum chemistry
The application of quantum mechanics to chemistry
Computational chemistry
The application of computer codes to chemistry
combinatorial chemistry.
Molecular dynamics
Application of classical mechanics for simulating the movement of the nuclei of an assembly of atoms and molecules.
potential energy surfaces via a sum of interaction forces.
Mathematical chemistry
Discussion and prediction of the molecular structure using mathematical methods without necessarily referring to quantum mechanics.
Theoretical chemicals and their corresponding differential equations.

Closely related disciplines

Historically, the major field of application of theoretical chemistry has been in the following fields of research:

  • Atomic physics: The discipline dealing with electrons and atomic nuclei.
  • Molecular physics: The discipline of the electrons surrounding the molecular nuclei and of movement of the nuclei. This term usually refers to the study of molecules made of a few atoms in the gas phase. But some consider that molecular physics is also the study of bulk properties of chemicals in terms of molecules.
  • scanning tunneling microscope, etc. The formal distinction between both fields is that physical chemistry is a branch of chemistry while chemical physics is a branch of physics. In practice this distinction is quite vague.
  • Many-body theory: The discipline studying the effects which appear in systems with large number of constituents. It is based on quantum physics - mostly second quantization formalism - and quantum electrodynamics.

Hence, the theoretical chemistry discipline is sometimes seen as a branch of those fields of research. Nevertheless, more recently, with the rise of the nanotechnology or molecular biology.



Bibliography

  • Attila Szabo and Neil S. Ostlund, Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory, Dover Publications; New Ed edition (1996) ISBN-10: 0486691861, ISBN-13: 978-0486691862



Quotations

“ The deepest part of Theoretical Chemistry must end up in Quantum Mechanics. ”
 
— R. P. Feynman, The Feynman Lectures on Physics
 
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