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...ic orbitals in the molecule. Molecular symmetry plays an important role in molecular orbital theory. In general MOs are adapted to symmetry, which has the consequence t ...efficients (weight factors) of an MO can be determined by semi-empirical [[molecular orbital theory]], which may or may not be of the [[self-consistent field]] type, or

{{r|Molecular orbital theory}}

=== Molecular orbital === ...alized over an entire [[molecule]]. The '''Hund-Mulliken''' approach or '''molecular orbital (MO) method''' is less intuitive to chemists, but has turned out capable of

...Hybridised orbitals are very useful in the explanation of the shape of [[molecular orbital]]s for [[molecule]]s. It is an integral part of [[valence bond theory]] and ...ion theory is, however, considered less useful and less informative than [[Molecular Orbital Theory]]. Problems with hybridization are especially notable when the ''d'

...closed shell is a set (usually the lowest in energy) of doubly occupied [[molecular orbital]]s.

...used in linear combinations forming [[electron orbital#molecular orbital|molecular orbital]]s. GTOs were proposed by Boys<ref>S. F. Boys, Proc. Royal Society, vol. ' ...l &alpha; are very diffuse (spread out) and can describe the behavior of a molecular orbital (MO) at large ''r''.

* [[Molecular orbital]]

...heory''' is the theory that deals with the definition and computation of [[molecular orbital]]s (MOs). The branch of chemistry that studies MO theory is called [[quantu The purpose of molecular orbital theory is to obtain approximate solutions of the time-independent [[Schröd

:*An unpaired electron is one that occupies an atomic or molecular orbital without an accompanying electron &mdash; orbitals have a maximal capacity f ::#[[Molecular orbital]]s

...n, while |Y &rang; is approximated by the closed-shell wave function times molecular orbital |''y''&rang; containing the electron. The orbital |''x'' &rang; transformin

in the molecular-orbital-linear-combination-of-atomic-orbitals [[Molecular orbital#Qualitative_discussion|(LCAO-MO)]] approximation,

[[Image:Electron orbitals.png|right|thumb|350px|[[Electron]] atomic and [[molecular orbital|molecular]] orbitals]] ...proaches, primarily based on principles of quantum chemistry such as the [[molecular orbital]] theory, are necessary.

[[Image:Electron orbitals.png|right|thumb|350px|[[Electron]] atomic and [[molecular orbital|molecular]] orbitals]] ...proaches, primarily based on principles of quantum chemistry such as the [[molecular orbital]] theory, are necessary.

...are mixed (combined linearly) with orbitals on the ligands, thus forming [[molecular orbital]]s. Calculations bear out that transfer of more than one full electron to

The highest occupied [[electron orbital|molecular orbital]]s, 1π_''g,x'' and 1π_''g,y'', are directed perpendic

...structure|electronic band]]s. The mechanism is akin to the formation of [[molecular orbital]]s in molecules. An explanation of metallic bonding is offered by quantum m ...acting, and is called ''valence bond'' theory. On the other hand, in the ''molecular orbital'' approach, the atomic nuclei are considered as situated at some particular

...the explanation of which requires knowledge of '[[Molecular orbital theory|molecular orbital theory]]'. The plane of the molecule forms an isosceles triangle. Because

...Linus Pauling]] at Cal Tech, and John Slater into various theories such as Molecular Orbital Theory or Valence Theory.

* [[Molecular orbital theory]]