1Dmol

1Dmol is a term used in theoretical and computational chemistry to denote molecular systems that are effectively confined to one dimension. It is not a formal nomenclature with a single standard definition, but it is applied to describe linear or chain-like molecules and nanoscale systems whose electronic and vibrational properties are dominated by movement along a primary axis. Common examples include long organic polymers, carbon nanotubes, and inorganic chain complexes where the cross-sectional dimensions are small compared to the length.

In research contexts, 1Dmol is used to study quantum confinement, electron transport, and optical properties that differ from three-dimensional bulk materials. The emphasis is on longitudinal interactions and reduced transverse degrees of freedom, which can lead to unique band structures and conductance behavior.

Modeling approaches for 1Dmol frequently adapt standard quantum-chemical methods to one-dimensional geometries or impose periodic boundary conditions along the molecular axis. Methods include tight-binding, semi-empirical Hamiltonians, time-dependent or ground-state density functional theory, and transport formalisms such as the Landauer–Büttiker framework or non-equilibrium Green's functions.

Relation to other dimensionalities: 1Dmol sits alongside concepts of 0D, 2D, and 3D systems, providing a framework for distinguishing phenomena arising from dimensionality. The usage of 1Dmol is largely contextual and informal, rather than tied to a universal taxonomic standard.

See also: quasi-one-dimensional systems, quantum wires, one-dimensional materials, computational chemistry.