Theoretical chemistry


Theoretical chemistry

Theoretical chemistry involves the use of physics 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.

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, semiempirical 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.

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;Molecular modelling: Methods for modelling molecular structures without necessarily referring to quantum mechanics. Examples are molecular docking, protein-protein docking, drug design, combinatorial chemistry.;Molecular dynamics: Application of classical mechanics for simulating the movement of the nuclei of an assembly of atoms and molecules.;Molecular mechanics: Modelling of the intra- and inter-molecular interaction 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 chemical kinetics: Theoretical study of the dynamical systems associated to reactive 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.
*Physical chemistry and chemical physics: Chemistry investigated via physical methods like laser techniques, 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 density functional theory and other methods like molecular mechanics, the range of application has been extended to chemical systems which are relevant to other fields of chemistry and physics like biochemistry, condensed matter physics, 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


Wikimedia Foundation. 2010.

Look at other dictionaries:

  • theoretical chemistry — teorinė chemija statusas T sritis chemija apibrėžtis Chemijos sritis, nagrinėjanti chemijos principus ir dėsnius. atitikmenys: angl. pure chemistry; theoretical chemistry rus. теоретическая химия …   Chemijos terminų aiškinamasis žodynas

  • Theoretical Chemistry Accounts —   Titre abrégé Theor. Chem. Acc. TCA Discipline Chim …   Wikipédia en Français

  • Theoretical Chemistry Accounts — Infobox Journal discipline = Chemistry abbreviation = TCA or Theor. Chem. Acc. website = http://www.springerlink.com/content/1432 2234/?sortorder=asc p o=0 publisher = Springer country = flag|Germany history = 1962 to present ISSN = 1432… …   Wikipedia

  • Computational and Theoretical Chemistry —   Former name(s) Journal of Molecular Structure: THEOCHEM A …   Wikipedia

  • Physical and Theoretical Chemistry Laboratory — The Physical and Theoretical Chemistry Laboratory (PTCL) is a major chemistry laboratory at the University of Oxford, England. It is located in main Science Area of the University on South Parks Road. Previously it was known as the Physical… …   Wikipedia

  • Chemistry education — (or chemical education) is a comprehensive term that refers to the study of the teaching and learning of chemistry in all schools, colleges and universities. Topics in chemistry education might include understanding how students learn chemistry,… …   Wikipedia

  • Chemistry of Materials —   Titre abrégé Chem. Mater. Discipline Chimie Langue …   Wikipédia en Français

  • Theoretical astronomy — Nucleosynthesis Stellar nucleosynthesis Big Bang nucleosynthesis Supernova nucleosynthesis Cosmic ray spallation …   Wikipedia

  • Chemistry — For other uses, see Chemistry (disambiguation). Chemistry is the science of atomic matter (that made of chemical elements), its properties, structure, comp …   Wikipedia

  • chemistry — /kem euh stree/, n., pl. chemistries. 1. the science that deals with the composition and properties of substances and various elementary forms of matter. Cf. element (def. 2). 2. chemical properties, reactions, phenomena, etc.: the chemistry of… …   Universalium


Share the article and excerpts

Direct link
Do a right-click on the link above
and select “Copy Link”

We are using cookies for the best presentation of our site. Continuing to use this site, you agree with this.