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Volumn 112, Issue 4, 2008, Pages 1204-1212

Characterization of the short-range couplings in excitation energy transfer

Author keywords

[No Author keywords available]

Indexed keywords

COULOMB INTERACTIONS; EXCITATION ENERGY; PHYSICAL CHEMISTRY;

EID: 39349084079     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp076512i     Document Type: Article
Times cited : (187)

References (45)
  • 37
    • 39349096615 scopus 로고    scopus 로고
    • 33 However, we note a more general approach to define the diabatic states as developed in ref 35. When this approach is formulated for EET, the expression for the coupling is essentially the same as the one developed in the present work.
    • 33 However, we note a more general approach to define the diabatic states as developed in ref 35. When this approach is formulated for EET, the expression for the coupling is essentially the same as the one developed in the present work.
  • 38
    • 33746563448 scopus 로고    scopus 로고
    • Shao, Y, Fusti-Molnar, L, Jung, Y, Kussmann, J, Ochsenfeld, C, Brown, S. T, Gilbert, A. T. B, Slipchenko, L. V, Levchenko, S. V, O Neill, D. P, Distasio, R. A, Jr, Lochan, R. C, Wang, T, Beran, G. J. O, Besley, N. A, Herbert, J. M, Lin, C. Y, van Voorhis, T, Chien, S. H, Sodt, A, Steele, R. P, Rassolov, V. A, Maslen, P. E, Korambath, P. P, Adamson, R. D, Austin, B, Baker, J, Byrd, E. F. C, Dachsel, H, Doerksen, R. J, Dreuw, A, Dunietz, B. D, Dutoi, A. D, Furlani, T. R, Gwaltney, S. R, Heyden, A, Hirata, S, Hsu, C.-P, Kedziora, G, Khalliulin, R. Z, Klunzinger, P, Lee, A. M, Lee, M. S, Liang, W, Lotan, I, Nair, N, Peters, B, Proynov, E. I, Pieniazek, P. A, Rhee, Y. M, Ritchie, J, Rosta, E, Sherrill, C. D, Simmonett, A. C, Subotnik, J. E, Woodcock, H. L, III; Zhang, W, Bell, A. T, Chakraborty, A. K, Chipman, D. M, Keil, F. J, Warshel, A, Hehre, W. J, Schaefer, H. F, III; Kong, J, Krylov, A. I, Gill, P. M. W, Head-Gordon
    • Shao, Y.; Fusti-Molnar, L.; Jung, Y.; Kussmann, J.; Ochsenfeld, C.; Brown, S. T.; Gilbert, A. T. B.; Slipchenko, L. V.; Levchenko, S. V.; O Neill, D. P.; Distasio, R. A., Jr.; Lochan, R. C.; Wang, T.; Beran, G. J. O.; Besley, N. A.; Herbert, J. M.; Lin, C. Y.; van Voorhis, T.; Chien, S. H.; Sodt, A.; Steele, R. P.; Rassolov, V. A.; Maslen, P. E.; Korambath, P. P.; Adamson, R. D.; Austin, B.; Baker, J.; Byrd, E. F. C.; Dachsel, H.; Doerksen, R. J.; Dreuw, A.; Dunietz, B. D.; Dutoi, A. D.; Furlani, T. R.; Gwaltney, S. R.; Heyden, A.; Hirata, S.; Hsu, C.-P.; Kedziora, G.; Khalliulin, R. Z.; Klunzinger, P.; Lee, A. M.; Lee, M. S.; Liang, W.; Lotan, I.; Nair, N.; Peters, B.; Proynov, E. I.; Pieniazek, P. A.; Rhee, Y. M.; Ritchie, J.; Rosta, E.; Sherrill, C. D.; Simmonett, A. C.; Subotnik, J. E.; Woodcock, H. L., III; Zhang, W.; Bell, A. T.; Chakraborty, A. K.; Chipman, D. M.; Keil, F. J.; Warshel, A.; Hehre, W. J.; Schaefer, H. F., III; Kong, J.; Krylov, A. I.; Gill, P. M. W.; Head-Gordon, M. Phys. Chem. Chem. Phys. 2006, 8, 3172.
  • 41
    • 39349088231 scopus 로고    scopus 로고
    • In the present work, the positions of H atoms added to cap broken bonds were optimized in the ground state at the B3LYP/6-31G* level with all other atoms fixed for N1 -N1 of DN4, N2-N2 of DN6, and N2-A2 of A6N. The optimization increased the closest H, H contact distance. Structures without this optimizations yielded larger FED couplings as well as larger short-range couplings data not shown, a sign of a strong overlap interaction in the two fragments. An exception was seen for N0, N0 of DN2, in which the added H atoms are attached to the sp2-hybrid C atoms that are involved with the active n orbitais in the naphthalene moieties. The optimization of positions of such H atoms led to a distortion of the planar structure, and the EET coupling strength for the π-π* transitions were even larger than that derived from an unoptimized structure composed of two closely spaced planar naphthalenes. This is possibly a skewed result due to a strong interaction of th
    • 2 C atoms. Therefore, the structure employed in the present work for DN2/N0-N0 was an exception; it was composed of a pair of planar napthalenes without further optimization (detailed structure included in the Supporting Information).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.