Premium
A study of excited states in trans ‐polyacetylene in the Hartree–Fock, Tamm–Dancoff, and random‐phase approximation
Author(s) -
Vracko M. G.,
Zaider M.
Publication year - 1993
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560470203
Subject(s) - excited state , random phase approximation , polyacetylene , propagator , hartree–fock method , exciton , quantum mechanics , physics , phase (matter) , chemistry , atomic physics , quantum electrodynamics , molecular physics , doping
We report calculations of the excitonic spectra for trans ‐polyacetylene obtained in the Hartree–Fock, Tamm–Dancoff, 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. We discuss the bandwidths and density of states for π–π*, σ–π*, π–σ*, and σ–σ* excitons. © 1993 John Wiley & Sons, Inc.