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Volumn 7, Issue 6, 2011, Pages 1712-1725

Nonorthogonality problem and effective electronic coupling calculation: Application to charge transfer in π-stacks relevant to biochemistry and molecular electronics

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EID: 79959222159     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct200192d     Document Type: Article
Times cited : (52)

References (109)
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    • (2006) J. Chem. Phys. , vol.125 , pp. 164105
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    • Cremer, D. Mol. Phys. 2001, 99, 1899-1940
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    • Cremer, D.1
  • 56
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    • A careful discussion of the relations among the crossing of the diabatic energy surfaces, the transfer integral, and the minimum adiabatic energy splitting when other electronic states are involved, and thus an effective two-state model is usually employed, can be found in ref 15
    • A careful discussion of the relations among the crossing of the diabatic energy surfaces, the transfer integral, and the minimum adiabatic energy splitting when other electronic states are involved, and thus an effective two-state model is usually employed, can be found in ref 15.
  • 72
    • 79959269980 scopus 로고    scopus 로고
    • The electron wave functions considered in ref 40 are, indeed, atomic orbitals. Full-electron states are used in the present discussion in harmony with the computation methods employed in this paper
    • The electron wave functions considered in ref 40 are, indeed, atomic orbitals. Full-electron states are used in the present discussion in harmony with the computation methods employed in this paper.
  • 74
    • 79959195085 scopus 로고    scopus 로고
    • Note that the overlap matrix S defined in this paper, as well as in ref 58, corresponds to the sum of S and the identity matrix in ref 40
    • Note that the overlap matrix S defined in this paper, as well as in ref 58, corresponds to the sum of S and the identity matrix in ref 40.
  • 78
  • 79
    • 79959258410 scopus 로고    scopus 로고
    • IF, as in eqs 3 - 6 and section. The relevant conclusions are not affected by this choice
    • IF, as in eqs 3 - 6 and section. The relevant conclusions are not affected by this choice.
  • 96
    • 79959250777 scopus 로고    scopus 로고
    • Normalized diabatic states and real a and b coefficients are obtained from the computation
    • Normalized diabatic states and real a and b coefficients are obtained from the computation.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.