A study of excited states in trans-polyacetylene in the Hartree-Fock, Tamm-Dancoff, and random-phase approximation

Journal Article · Thu Jul 15 04:00:00 EDT 1993 · International Journal of Quantum Chemistry; (United States)

DOI:https://doi.org/10.1002/qua.560470203· OSTI ID:5771114

Vracko, M G; Zaider, M ^[1]

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1. Columbia Univ., New York, NY (United States)

The authors report calculations of the excitonic spectra for trans-polyacetylene obtained in the Hartree-Fock, Tamm-Danoff, and random-phase approximations. In the first case, in terms of two-particle propagator theory, the interaction between the excited electron and the hole is neglected. In the latter two cases, this interaction is considered in the first order. In this framework, the interaction between excitations of different bands and k-vectors has been included. They discuss the bandwidths and density of states for [pi]-[pi]*, [sigma]-[pi]*, [pi]-[sigma]*, and [sigma]-[sigma]*. 15 refs., 2 figs., 2 tabs.

• DOE Contract Number: FG02-86ER60449; FG02-86ER60402
• OSTI ID: 5771114
• Journal Information: International Journal of Quantum Chemistry; (United States), Journal Name: International Journal of Quantum Chemistry; (United States) Vol. 47:2; ISSN IJQCB2; ISSN 0020-7608
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
665000 -- Physics of Condensed Matter-- (1992-)
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
CALCULATION METHODS
ENERGY LEVELS
EXCITED STATES
EXCITONS
HARTREE-FOCK METHOD
HYDROCARBONS
MATHEMATICAL MODELS
ORGANIC COMPOUNDS
POLYACETYLENES
POLYENES
QUASI PARTICLES
RANDOM PHASE APPROXIMATION
TAMM-DANCOFF METHOD
TENSORS
VECTORS