TY - JOUR
T1 - Influence of electron-electron interaction on the vibrational frequency in one-dimensional dimerized conjugated systems
AU - Shuai, Z.
AU - Brédas, J. L.
AU - Sun, X.
PY - 1993
Y1 - 1993
N2 - We apply the correlated-basis-function approach to study the vibrational stretching mode in a one-dimensional dimerized conjugated system modeled as a Kronig-Penney square-well lattice. Poly- acetylene is taken as prototypical example. Various potential parameters are considered in the one-dimensional energy-band calculations. We find that the one-electron theory is unable to afford simultaneously reasonable descriptions of the electronic and vibrational properties, which indicates the importance of electron-electron interaction in the vibrational modes (and lattice relaxation). Our parameters are selected according to the ionization potential value in polyacetylene. Electron-electron interaction is taken as a screened Coulomb potential. The correlated wave function is evaluated through the Chakravarty-Woo equation within the convolution approximation. We find that electron-electron interaction generally increases the stretching-mode frequency; however, in systems with very large spring constants, the vibrational frequency first decreases as the electron-electron interaction strength increases, then levels off and begins to increase.
AB - We apply the correlated-basis-function approach to study the vibrational stretching mode in a one-dimensional dimerized conjugated system modeled as a Kronig-Penney square-well lattice. Poly- acetylene is taken as prototypical example. Various potential parameters are considered in the one-dimensional energy-band calculations. We find that the one-electron theory is unable to afford simultaneously reasonable descriptions of the electronic and vibrational properties, which indicates the importance of electron-electron interaction in the vibrational modes (and lattice relaxation). Our parameters are selected according to the ionization potential value in polyacetylene. Electron-electron interaction is taken as a screened Coulomb potential. The correlated wave function is evaluated through the Chakravarty-Woo equation within the convolution approximation. We find that electron-electron interaction generally increases the stretching-mode frequency; however, in systems with very large spring constants, the vibrational frequency first decreases as the electron-electron interaction strength increases, then levels off and begins to increase.
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U2 - 10.1103/PhysRevB.47.13260
DO - 10.1103/PhysRevB.47.13260
M3 - Article
AN - SCOPUS:35949005391
VL - 47
SP - 13260
EP - 13265
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 0163-1829
IS - 20
ER -