Potential-energy curves of the torsional mode of 1,1′-binaphthyl in the ground and lowest excited singlet states. A CS–INDO/CI study

1987 ◽  
Vol 83 (11) ◽  
pp. 2139-2149 ◽  
Author(s):  
Ivan Baraldi ◽  
Glauco Ponterini ◽  
Fabio Momicchioli
Keyword(s):  
Potential Energy ◽  
Potential Energy Curves ◽  
Excited Singlet ◽  
Torsional Mode ◽  
Singlet States ◽  
Excited Singlet States

Quasiparticle Excitations in Polyenes and Polyacetylene

1987 ◽  
Vol 109 ◽  
Author(s):  
Paul Tavan ◽  
Klaus Schulten
Keyword(s):  
Dispersion Relations ◽  
Excited Singlet ◽  
Quasi Particle ◽  
Double Excitation ◽  
Singlet States ◽  
Excited Singlet States ◽  
Electron Excitations ◽  
Quasiparticle Excitations

ABSTRACTWe apply the Pariser-Parr-Pople Hamiltonian to study many-electron excitations in polyenes and polyacetylene. The excited singlet states of polyenes, calculated by a multireference double excitation expansion, are classified as quasi-particle excitations, namely as triplet-triplet magnons and particle-hole excitons. From finite polyene spectra we derive approximate dispersion relations for these quasi-particles in the infinite polyene, i.e. polyacetylene.

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