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期刊论文
"Triplet-excited region" in polyene oligomers revisited: Pariser-Parr-Pople model studied with the density matrix renormalization group method
J. Chem. Phys., Vol. 120, No.19, 15 May 2004,-0001,():
We have carried out density matrix renormalization group calculations on the T1 state of linear polyenes applying the Pariser-Parr-Pople (PPP) Model. The geometry optimization for the polyene oligomers C2nH2n12 (n54,5,6,...,15) shows that the S0 to T1 excitation region is composed of a soliton-antisoliton pair located symmetrically away from the center of the chain and leads to singleand double-bond interconversions in between. The distance between the soliton and antisoliton centers in T1 state changes with the length of the chain, contradictory to earlier conclusions obtained with PPP-SDCI or ab initio SCI methods. The inconsistency most possibly comes from the insufficient consideration of the electron correlations in small-scale CI methods.
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