Aufbau principle


Aufbau principle

The Aufbau principle (from the German "Aufbau" meaning "building up, construction": also Aufbau rule or building-up principle) is used to determine the electron configuration of an atom, molecule or ion. The principle postulates a hypothetical process in which an atom is "built up" by progressively adding electrons. As they are added, they assume their most stable conditions (electron orbitals) with respect to the nucleus and those electrons already there.

According to the principle, electrons fill orbitals starting at the lowest available (possible) energy states before filling higher states (e.g. 1s before 2s). The order in which these orbitals are filled is given by the "n+l rule" (also known as the Madelung rule after Erwin Madelung, or the Klechkowski rule in some countries), where orbitals with a lower "n+l" value are filled before those with higher "n+l" values. The rule is based on the total number of nodes in the atomic orbital, "n+l", which is related to the energy. [cite book | author = Weinhold, Frank; Landis, Clark R. | title = Valency and bonding: A Natural Bond Orbital Donor-Acceptor Perspective | location = Cambridge | publisher = Cambridge University Press | year = 2005 | pages = pp. 715–16 | isbn = 0521831288] In the case of equal "n+l" values, the orbital with a lower "n" value is filled first. The fact that most of the ground state configurations of neutral atoms fill orbitals following this "n+l,n" pattern was obtained experimentally, by reference to the spectroscopic characteristics of the elements. [cite journal | last = Scerri | first = Eric R. | title = How Good Is the Quantum Mechanical Explanation of the Periodic System? | journal = J. Chem. Ed. | volume = 75 | issue = 11 | pages = 1384–85 | year = 1998 | url= http://www.chem.ucla.edu/dept/Faculty/scerri/pdf/How_Good_is.pdf]

The number of electrons that can occupy each orbital is limited by the Pauli exclusion principle. If multiple orbitals of the same energy are available, Hund's rule says that unoccupied orbitals will be filled before occupied orbitals are reused (by electrons having different spins).

A version of the Aufbau principle can also be used to predict the configuration of protons and neutrons in an atomic nucleus.

It should be noted that the Madelung energy ordering rule applies only to neutral atoms in their ground state, and even in that case, there are several elements for which it predicts configurations that differ from those determined experimentally. [cite journal | last = Meek | first = Terry L. | coauthors = Allen, Leland C. | title = Configuration irregularities: deviations from the Madelung rule and inversion of orbital energy levels | journal = Chem. Phys. Lett. | volume = 362 | issue = 5-6 | pages = 362–64 | doi=10.1016/S0009-2614(02)00919-3 | year = 2002 | url = http://www.sciencedirect.com/science?_ob=ArticleURL&_udi=B6TFN-46G4S5S-1&_user=961305&_rdoc=1&_fmt=&_orig=search&_sort=d&view=c&_acct=C000049425&_version=1&_urlVersion=0&_userid=961305&md5=cef78ae6aced8ded250c6931a0842063]

Copper and chromium are common examples of this property. Elemental copper should have 9 electrons in 3d orbital. But, its electronic configuration is [Ar] .3d10.4s1 instead of [Ar] .3d9.4s2 as would be expected by the Madelung rule. By filling the 3d orbital, copper can be in a lower energy state. Similarly, chromium takes the electronic configuration of [Ar] .3d5.4s1 instead of [Ar] .3d44s2. In this case, chromium has a half-full 3d shell.

History

The principle takes its name from the German "Aufbauprinzip", "building-up principle", rather than being named for a scientist. In fact, it was formulated by Niels Bohr and Wolfgang Pauli .

The Aufbau Principle states that:

:"The orbitals of lower energy are filled in first with the electrons and only then the orbitals of high energy are filled".

It was an early application of quantum mechanics to the properties of electrons, and explained chemical properties in physical terms. Each added electron is subject to the electric field created by the positive charge of atomic nucleus "and" the negative charge of other electrons that are bound to the nucleus. Although in hydrogen there is no energy difference between orbitals with the same principal quantum number "n", this is not true for the outer electrons of other atoms. Classically, orbitals with the highest angular momentum are 'circular orbits' outside the inner electrons, but orbits with low angular momentum ("s"- and "p"-orbitals) have high orbital eccentricity, get closer to the nucleus and feel on average a less strongly screened nuclear charge. That explains why 4"s"-orbitals are filled before even 3"d"-orbitals.

ee also

* Electron configuration
* Valence electrons

References

Further reading

* [http://www.iun.edu/~cpanhd/C101webnotes/modern-atomic-theory/images/energy-levels.jpg
]
*cite book | first = Eric | last = Scerri | title = The Periodic Table: Its Story and Its Significance | publisher = Oxford University Press | location = New York | year = 2006 | isbn = 0195305736
*cite journal | title = Theoretical justification of Madelung's rule | journal = J. Chem. Ed. | url = http://jchemed.chem.wisc.edu/Journal/Issues/1979/Nov/jceSubscriber/JCE1979p0714.pdf | last = Wong | first = D. Pan | year = 1979 | issue = 11 | pages = 714–18 | volume = 56
*cite journal | doi = 10.1007/s10698-005-2141-y | last = Ostrovsky | first = V.N. | journal = Foundations of Chemistry | volume = 7 | issue = 3 | pages = 235–39 | title = On Recent Discussion Concerning Quantum Justification of the Periodic Table of the Elements | url = http://www.springerlink.com/content/p2rqg32684034736/fulltext.pdf | year = 2005 [http://www.springerlink.com/content/p2rqg32684034736/fulltext.pdf?page=1 Abstract] .
*cite journal | title = On the dynamical symmetry of the periodic table. II. Modified Demkov-Ostrovsky atomic model | first = Y. | last = Kitagawara | year = 1984 | journal = J. Phys. B: At. Mol. Phys. | volume = 17 | pages = 4251–59 | doi = 10.1088/0022-3700/17/21/013 | url = http://www.iop.org/EJ/article/0022-3700/17/21/013/jbv17i21p4251.pdf | coauthors = Barut, A.O.

External Links

* [http://www.perfectperiodictable.com/novelty#101 3D Mnemonic Diagram representing Aufbau process.]


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