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Volumn 104, Issue 23, 1996, Pages 9511-9527

Accounting for electron-electron and electron-lattice effects in conjugated chains and rings

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Indexed keywords


EID: 0037543769     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.471694     Document Type: Article
Times cited : (3)

References (93)
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    • Polydiacetylenes, Series E, edited by D. Bloor and R. R. Chance Martinus Nijhoff, Dordrecht
    • R. Silbey, in Polydiacetylenes, NATO Advanced Study Institute, Series E, edited by D. Bloor and R. R. Chance (Martinus Nijhoff, Dordrecht, 1985), Vol. 102, pp. 93-104.
    • (1985) NATO Advanced Study Institute , vol.102 , pp. 93-104
    • Silbey, R.1
  • 27
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    • note
    • 1 on the bond lengths.
  • 28
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    • note
    • Others quantities describing the molecular geometry, such as in plane and out of plane bond angles, are simply not considered in the semiempirical model of Eq. (3).
  • 37
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    • The form of the electron-lattice coupling described by the semiempirical Hamiltonian used by G. König and G. Stollhoff, Phys. Rev. Lett. 65, 1239 (1990) is also such that polaron or soliton excitations cannot be supported. We disagree with the conclusions reached by these authors regarding the origin of the dimerization in conjugated system; indeed our results provide strong confirmation for the validity of the Peierls mechanism. We believe that the conclusions reached by König and Stollhoff regarding the relative unimportance of electron-phonon effects is due to their failure to independently fit the results of their ab initio calculation to the SSH Hamiltonian.
    • (1990) Phys. Rev. Lett. , vol.65 , pp. 1239
    • König, G.1    Stollhoff, G.2
  • 38
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    • edited by R. J. H. Clark and R. E. Hester Wiley, New York
    • For recent studies regarding the vibrational structure of polyenes, see M. Gussoni, C. Castiglioni, and G. Zerbi, in Spectroscopy of Advanced Materials, edited by R. J. H. Clark and R. E. Hester (Wiley, New York, 1991), pp. 251-353;
    • (1991) Spectroscopy of Advanced Materials , pp. 251-353
    • Gussoni, M.1    Castiglioni, C.2    Zerbi, G.3
  • 41
    • 85033044450 scopus 로고    scopus 로고
    • note
    • m for the ground state of neutral rings are proven in Ref. 13.
  • 43
    • 0004332272 scopus 로고
    • NAG, Oxford
    • 1) is represented by a P X P matrix. For N>6, if only the lowest few eigenvalues are sought, the Rutishauser algorithm implemented in the NAG Fortran Library - see NAG Fortran Library Manual Mark 16, (NAG, Oxford, 1993) - is considerably more efficient than Householder reduction to tridiagonal form followed by the QL algorithm;
    • (1993) NAG Fortran Library Manual Mark 16
  • 47
    • 85033036656 scopus 로고    scopus 로고
    • note
    • m,s(=0,1) are the occupation numbers. Moving one electron from the Mth to the (M + 1)th state has the same effect on this sum as removing both the electrons present in the Mth state.
  • 48
    • 85033042616 scopus 로고    scopus 로고
    • note
    • u state.
  • 49
    • 85033050905 scopus 로고    scopus 로고
    • note
    • g state (for N = 4, 6, and 8) is the one obtained moving one of the two electrons from the Mth to the (M+2)th level.
  • 50
    • 85033042455 scopus 로고    scopus 로고
    • note
    • u state contains two charged solitons (Ref. 4) so that excesses of charge are concentrated at the solitons locations rather than being spread over the chain.
  • 51
    • 85033058279 scopus 로고    scopus 로고
    • note
    • 0/5.
  • 64
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    • J. Chem. Phys. 88, 5251 (1988);
    • (1988) J. Chem. Phys. , vol.88 , pp. 5251
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    • J. Phys. Chem. 91, 4481 (1987).
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  • 81
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    • note
    • 0/5 so that the examples shown in these figures are representative of the predictions of the semi-empirical treatment for "realistic" values of the phenomenological parameters.
  • 82
    • 85033057723 scopus 로고    scopus 로고
    • note
    • A similar discrepancy is found in longer chains between the predictions of the SSH model and the results of the earlier ab initio calculations of Ref. 44. The discrepancy can be viewed as a result of the fact that while both calculations predict solitonic bond geometries, the two solitons are somewhat closer to the center of the chain in the SSH formulation. See Ref. 4 for details.
  • 83
    • 85033070704 scopus 로고    scopus 로고
    • note
    • m vanish [see Eq. (4)] and all bonds have the same length.
  • 88
    • 85033067033 scopus 로고    scopus 로고
    • note
    • 2.
  • 89
    • 85033046888 scopus 로고    scopus 로고
    • note
    • (i) as many times as this bond length occurs in the actual molecules. For example, the term containing the benzene bond length was assigned weight 6 [e.g., it appears six times in the sum of Eq. (6)], the term containing the butadiene outerbond was assigned weight 2 and the term containing the butadiene midbond was assigned weight 1.
  • 90
    • 0040326493 scopus 로고
    • u state, it seems doubtful that the framework adopted by Jin and Silbey captures correctly the physics of the problem.
    • (1995) J. Chem. Phys. , vol.102 , pp. 4261
    • Jin, B.Y.1    Silbey, R.2
  • 91
    • 85033036130 scopus 로고    scopus 로고
    • note
    • 0 falls within a couple of percents of 1.52 Ä in all the cases that we have explored.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.