Direct energy minimization of excited singlet states

1981 ◽  
Vol 75 (12) ◽  
pp. 5759-5763 ◽  
Author(s):  
Luc Bouscasse ◽  
Danielle Bouin‐Roubaud ◽  
Thierry Avignon ◽  
H. H. Jaffé
Keyword(s):  
Energy Minimization ◽  
Excited Singlet ◽  
Singlet States ◽  
Direct Energy Minimization ◽  
Direct Energy ◽  
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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