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• Model Calculations of Electronic Coupling
  Molecular motions / vibrations have a major impact because they result in small movem ...t hole band must be narrower because of the number of nodes in antibonding orbitals in the LUMO. This logic doesn’t take into account overlap and displacemen
  15 KB (2,333 words) - 10:04, 11 August 2010
• Structure-Property Relationships
  ...ceptor Polyenes: Sum-Over-States Investigation of the Relationship between Molecular Polarizabilities (.alpha., .beta., and .gamma.) and Bond Length Alternation ...1 Å). If instead of a structural view we wish to consider an electronic or molecular orbital related parameter we can consider bond order. A double bond has a b
  19 KB (3,055 words) - 15:22, 3 November 2011
• Perturbation Theory
  Molecular materials at the microscopic level ...tive expressions, two types of calculations can be derived to evaluate the molecular polarizabilities from quantum-mechanical approaches. There is one major set
  46 KB (7,539 words) - 14:19, 5 August 2011
• Gold Nanoparticles – Surface Plasmon Resonance
  ...n be well-described as a ''one-electron transition'' between two molecular orbitals. Comparing experimentally determined molar extinction coefficients for gold ...articles larger than roughly 2 nm, as for particles with smaller sizes the molecular-like behavior starts dominating and size-induced gaps appear in the density
  56 KB (8,818 words) - 15:03, 7 July 2010

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