A nonempirical effective Hamiltonian technique for polymers: Application to polyacetylene and polydiacetylene

Keyphrases

• Polyacetylene 100%
• Polydiacetylene 100%
• Polymer Application 100%
• Effective Hamiltonian 100%
• Banded Structure 40%
• Theoretical Spectra 40%
• Density of States 40%
• Acetylenic 40%
• Ionization Potential 20%
• Self-consistent Field 20%
• Trans-polyacetylene 20%
• Backbone Conformation 20%
• Hartree-Fock Calculations 20%
• Structure Density 20%

Chemistry

• Polyacetylene Polymer 100%
• Density of State 33%
• Electronic Band Structure 33%
• Hartree-Fock Calculation 16%
• Ionization Potential 16%