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Quantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions to physical and chemical properties of molecules, materials, and solutions at the atomic level. [1]
In quantum chemistry, size consistency and size extensivity are concepts relating to how the behaviour of quantum-chemistry calculations changes with the system size. Size consistency (or strict separability) is a property that guarantees the consistency of the energy behaviour when interaction between the involved molecular subsystems is nullified (for example, by distance).
The word quantum is the neuter singular of the Latin interrogative adjective quantus, meaning "how much"."Quanta", the neuter plural, short for "quanta of electricity" (electrons), was used in a 1902 article on the photoelectric effect by Philipp Lenard, who credited Hermann von Helmholtz for using the word in the area of electricity.
A quantum number beginning in n = 3,ℓ = 0, describes an electron in the s orbital of the third electron shell of an atom. In chemistry, this quantum number is very important, since it specifies the shape of an atomic orbital and strongly influences chemical bonds and bond angles. The azimuthal quantum number can also denote the number of ...
A common example of quantum numbers is the possible state of an electron in a central potential: (,,,), which corresponds to the eigenstate of observables (in terms of ), (magnitude of angular momentum), (angular momentum in -direction), and .
A chart of accounts (COA) is a list of financial accounts and reference numbers, grouped into categories, such as assets, liabilities, equity, revenue and expenses, and used for recording transactions in the organization's general ledger. Accounts may be associated with an identifier (account number) and a caption or header and are coded by ...
Example Is the bonding situation in disilyne Si 2 H 2 the same as in acetylene (C 2 H 2)? A series of ab initio studies of Si 2 H 2 is an example of how ab initio computational chemistry can predict new structures that are subsequently confirmed by experiment. They go back over 20 years, and most of the main conclusions were reached by 1995.
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