Abstract
A means of finding a compact orbital representation for the electronic transition density matrix is described. The technique utilizes the corresponding orbital transformation of Amos and Hall and allows a dramatic simplification in the qualitative description of an electronic transition.
Keywords
Atomic orbitalNatural bond orbitalRepresentation (politics)Condensed matter physicsTransformation (genetics)Transition (genetics)PhysicsTheoretical physicsQuantum mechanicsChemistryDensity functional theoryElectronPolitical science
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Publication Info
- Year
- 2003
- Type
- article
- Volume
- 118
- Issue
- 11
- Pages
- 4775-4777
- Citations
- 2615
- Access
- Closed
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Cite This
Richard L. Martin
(2003).
Natural transition orbitals.
The Journal of Chemical Physics
, 118
(11)
, 4775-4777.
https://doi.org/10.1063/1.1558471
Identifiers
- DOI
- 10.1063/1.1558471