articleThe Journal of Chemical PhysicsFeb 28, 2003Closed access

Natural transition orbitals

Los Alamos National Laboratory

Indexed incrossref

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.

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Authors

1

Topics & keywords

Keywords
  • Atomic orbital
  • Natural bond orbital
  • Representation (politics)
  • Condensed matter physics
  • Transformation (genetics)
  • Transition (genetics)
  • Physics
  • Theoretical physics
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