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  • Linares, MathieuLinköpings universitet,Beräkningsfysik,Tekniska högskolan (author)

Effects of π -stacking interactions on the near carbon K -edge x-ray absorption fine structure : A theoretical study of the ethylene pentamer and the phthalocyanine dimer

  • Article/chapterEnglish2009

Publisher, publication year, extent ...

  • American Institute of Physics (AIP),2009
  • printrdacarrier

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  • LIBRIS-ID:oai:DiVA.org:kth-198762
  • https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-198762URI
  • https://doi.org/10.1063/1.3079820DOI
  • https://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-17609URI

Supplementary language notes

  • Language:English
  • Summary in:English

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  • Subject category:ref swepub-contenttype
  • Subject category:art swepub-publicationtype

Notes

  • References: Hobza, P., (2008) Phys. Chem. Chem. Phys., 10, p. 2581. , 1463-9076; Grimme, S., (2004) J. Comput. Chem., 25, p. 1463. , 0192-8651 10.1002/jcc.20078; Antony, J., Grimme, S., (2008) Phys. Chem. Chem. Phys., 10, p. 2722. , 1463-9076 10.1039/b718788b; Blochwitz, J., Pfeiffer, M., Fritz, T., Leo, K., (1998) Appl. Phys. Lett., 73, p. 729. , 0003-6951 10.1063/1.121982; Peumans, P., Forrest, S.R., (2001) Appl. Phys. Lett., 79, p. 126. , 0003-6951 10.1063/1.1384001; McKeown, N.B., (1998) Phthalocyanine Materials: Synthesis, Structure, and Function, , (Cambridge University Press, Cambridge); Warman, J.M., De Haas, M.P., Dicker, G., Grozema, F.C., Piris, J., Debije, M.G., (2004) Chem. Mater., 16, p. 4600. , 0897-4756 10.1021/cm049577w; Gorgoi, M., Michaelis, W., Kampen, T.U., Schlettwein, D., Zahn, D.R.T., (2004) Appl. Surf. Sci., 234, p. 138. , 0169-4332; Evangelista, F., Carravetta, V., Stefani, G., Jansik, B., Alagia, M., Stranges, S., Ruocco, A., (2007) J. Chem. Phys., 126, p. 124709. , 0021-9606 10.1063/1.2712435; Alfredsson, Y., Brena, B., Nilson, K., Åhlund, J., Kjeldgaard, L., Nyberg, M., Luo, Y., Siegbahn, H., (2005) J. Chem. Phys., 122, p. 214723. , 0021-9606 10.1063/1.1924539; Ekström, U., Norman, P., (2006) Phys. Rev. A, 74, p. 042722. , 1050-2947 10.1103/PhysRevA.74.042722; Ekström, U., Norman, P., Carravetta, V., Ågren, H., (2006) Phys. Rev. Lett., 97, p. 143001. , 0031-9007 10.1103/PhysRevLett.97.143001; Boyd, R.W., (2003) Nonlinear Optics, , 2nd ed. (Academic, New York); Norman, P., Bishop, D.M., Jensen, H.J.A., Oddershede, J., (2001) J. Chem. Phys., 115, p. 10323. , 0021-9606 10.1063/1.1415081; Norman, P., Bishop, D.M., Jensen, H.J.A., Oddershede, J., (2005) J. Chem. Phys., 123, p. 194103. , 0021-9606 10.1063/1.2107627; Jiemchooroj, A., Ekström, U., Norman, P., (2007) J. Chem. Phys., 127, p. 165104. , 0021-9606 10.1063/1.2800024; Jiemchooroj, A., Norman, P., (2008) J. Chem. Phys., 128, p. 234304. , 0021-9606 10.1063/1.2937906; Tu, G., Rinkevicius, Z., Vahtras, O., Ågren, H., Ekström, U., Norman, P., Carravetta, V., (2007) Phys. Rev. A, 76, p. 022506. , 1050-2947 10.1103/PhysRevA.76.022506; Becke, A.D., (1993) J. Chem. Phys., 98, p. 5648. , 0021-9606 10.1063/1.464913; Hehre, W.J., Ditchfield, R., Pople, J.A., (1972) J. Chem. Phys., 56, p. 2257. , 0021-9606 10.1063/1.1677527; Dunning Jr., T.H., (1989) J. Chem. Phys., 90, p. 1007. , 0021-9606 10.1063/1.456153; Yanai, T., Tew, D.P., Handy, N.C., (2004) Chem. Phys. Lett., 393, p. 51. , 0009-2614 10.1016/j.cplett.2004.06.011; Frisch, M.J., Trucks, G.W., Schlegel, H.B., (2003), GAUSSIAN 03, Revision B05, Gaussian, Inc., Pittsburgh, PA(2005), http://www.kjemi.uio.no/software/dalton/dalton.html, DALTON, a molecular electronic structure program, Release 2.0 (), seePeach, M.J.G., Helgaker, T., Salek, P., Keal, T.W., Lutns, O.B., Tozer, D.J., Handy, N.C., (2006) Phys. Chem. Chem. Phys., 8, p. 558. , 1463-9076 10.1039/b511865d; McLaren, R., Clark, S.A.C., Ishii, I., Hitchcock, A.P., (1987) Phys. Rev. A, 36, p. 1683. , 1050-2947 10.1103/PhysRevA.36.1683; Tronc, M., King, G.C., Read, F.H., (1979) J. Phys. B, 12, p. 137. , 0953-4075 10.1088/0022-3700/12/1/020; Ågren, H., Carravetta, V., Vahtras, O., Petterson, L., (1994) Chem. Phys. Lett., 222, p. 75. , 0009-2614 10.1016/0009-2614(94)00318-1; Ågren, H., Carravetta, V., Vahtras, O., Petterson, L., (1997) Theor. Chem. Acc., 97, p. 14. , 1432-881X 10.1007/s002140050234; Ekström, U., Norman, P., Carravetta, V., (2006) Phys. Rev. A, 73, p. 022501. , 1050-2947 10.1103/PhysRevA.73.022501; Ekström, U., (2007), Ph.D. thesis, Linköping UniversityUR - https://www.scopus.com/inward/record.uri?eid=2-s2.0-62549084282&doi=10.1063%2f1.3079820&partnerID=40&md5=e1d4c993c2e31df8991ffe965c7a10b5. QC 20170117
  • X-ray absorption spectra have been determined for ethylene and free base phthalocyanine at the carbon K -edge with use of the complex polarization propagator method combined with Kohn-Sham density functional theory and the Coulomb attenuated method B3LYP exchange-correlation functional. Apart from isolated molecules, the study includes π -stacked systems of the phthalocyanine dimer and the ethylene dimer, trimer, tetramer, and pentamer. For ethylene, π -stacking involves a reduction in transition energy of the valence π* -band by some 70 meV and large spectral changes (regarding also shape and intensity) of the Rydberg bands. For phthalocyanine, there are large spectral changes in the entire valence π * -part of the spectrum. © 2009 American Institute of Physics.

Subject headings and genre

  • NATURVETENSKAP Kemi Teoretisk kemi hsv//swe
  • NATURAL SCIENCES Chemical Sciences Theoretical Chemistry hsv//eng
  • Absorption
  • Ethylene
  • Spectrum analysis
  • X ray absorption
  • Carbon k edges
  • Complex polarization propagators
  • Density functional
  • Ethylene dimers
  • Exchange-correlation functional
  • Free base
  • Isolated molecules
  • Pentamer
  • Phthalocyanine dimers
  • Rydberg
  • Spectral changes
  • Stacked systems
  • Stacking interactions
  • Tetramer
  • Theoretical studies
  • Transition energies
  • X-ray absorption fine structures
  • X-ray absorption spectrum
  • Density functional theory
  • NATURAL SCIENCES

Added entries (persons, corporate bodies, meetings, titles ...)

  • Stafström, SvenLinköpings universitet,Beräkningsfysik,Tekniska högskolan(Swepub:liu)svest87 (author)
  • Norman, P.Linköpings universitet,Beräkningsfysik,Tekniska högskolan(Swepub:liu)patno81 (author)
  • Linköpings universitetBeräkningsfysik (creator_code:org_t)

Related titles

  • In:Journal of Chemical Physics: American Institute of Physics (AIP)130:100021-96061089-7690

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