Metallorbitale

Metallorbitale is a concept in theoretical chemistry and solid-state physics used to describe a class of orbitals that primarily originate from metal atoms and that play a central role in the electronic structure of metals and metal-containing compounds. The term is sometimes employed to distinguish metal-centered orbitals from ligand orbitals in complexes, and to emphasize their involvement in bonding, magnetism, and electron transport.

Within this framework, metallorbitale includes the metal s, p, and particularly d orbitals that participate in bonding, and their symmetry-adapted linear combinations in molecules, clusters, and extended solids. In discrete coordination complexes, metallorbitale are discussed alongside ligand orbitals in molecular orbital theory and crystal field theory, while in metals and alloys they are connected to Bloch states and conduction bands.

Classification is often by symmetry and local coordination environment, e.g., octahedral or tetrahedral environments for transition metals, with d-metallorbitale splitting under ligand fields, and broader mixing with surrounding orbitals in solids.

Applications include understanding catalytic activity, magnetic properties, and optical spectra; guiding the design of catalysts and metallic materials; and interpreting spectroscopic data through orbital character.

Origin and usage: The term is not universally standardized; it appears in some literature as a heuristic bridging molecular orbital concepts with band theory, rather than as a strictly defined quantum mechanical operator set.