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Far- and Deep-Ultraviolet Spectroscopy pp 29–54Cite as

Electronic Structure and Transition in the Far-Ultraviolet Region

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Abstract

This chapter overviews the investigations by using the attenuated total reflection far-ultraviolet (ATR-FUV) spectroscopy. These studies elucidate the electronic structure and electronic transition of molecules in the FUV region. The target molecules or systems include n- and branched alkanes, alcohols, ketones, amides, and nylons in the liquid or solid phase. The reliable and consistent assignments were performed with the help of quantum chemical calculation protocols, namely, time-dependent density functional theory (TD-DFT) and symmetry-adapted cluster–configuration interaction (SAC-CI) calculations. The typical features in the FUV region of n- and branched alkanes, ketones, amides, and nylons were interpreted in detail. The confined Rydberg transitions were clearly probed in the studies of alkanes and ketones. The intermolecular interaction via hydrogen bonding and the polarization of the surroundings in the liquid or solid phase was analyzed for amides and nylons using the present spectroscopy.

Keywords

  • ATR-FUV
  • Liquid state
  • Rydberg state
  • Quantum chemical calculations

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References

  1. M.B. Robin, Higher Excited States of Polyatomic Molecules (Academic Press, New York/London, 1974)

    Google Scholar 

  2. M. Chergui, N. Schwentner, Chem. Phys. Lett. 219, 237–242 (1994)

    CrossRef  CAS  Google Scholar 

  3. N. Higashi, A. Ikehata, Y. Ozaki, Rev. Sci. Instrum. 78, 103107 (2007)

    CrossRef  Google Scholar 

  4. Y. Ozaki, Y. Morisawa, N. Higashi, A. Ikehata, Appl. Spectrosc. 66, 1–25 (2012)

    CrossRef  CAS  Google Scholar 

  5. Y. Morisawa, A. Ikehata, N. Higashi, Y. Ozaki, Chem. Phys. Lett. 476, 205–208 (2009)

    CrossRef  CAS  Google Scholar 

  6. S. Tachibana, Y. Morisawa, A. Ikehata, N. Higashi, Y. Ozaki, Appl. Spectrosc. 65, 221–226 (2011)

    Google Scholar 

  7. Y. Morisawa, S. Tachibana, M. Ehara, Y. Ozaki, J. Phys. Chem. A 116, 11957–11964 (2012)

    CrossRef  CAS  Google Scholar 

  8. Y. Morisawa, A. Ikehata, N. Higashi, Y. Ozaki, J. Phys. Chem. A 115, 562–568 (2011)

    CrossRef  CAS  Google Scholar 

  9. Y. Morisawa, M. Yasunaga, R. Fukuda, M. Ehara, Y. Ozaki, J. Chem. Phys. 139, 154301 (2013)

    CrossRef  Google Scholar 

  10. Y. Morisawa, M. Yasunaga, H. Sato, R. Fukuda, M. Ehara, Y. Ozaki, J. Phys. Chem. B 118, 11855–11861 (2014)

    CrossRef  CAS  Google Scholar 

  11. A. Ikehata, N. Higashi, Y. Ozaki, J. Chem. Phys. 129, 234510 (2008)

    CrossRef  Google Scholar 

  12. A. Ikehata, M. Mitsuoka, Y. Morisawa, N. Kariyama, N. Higashi, Y. Ozaki, J. Phys. Chem. A 114, 8319–8322 (2010)

    CrossRef  CAS  Google Scholar 

  13. T. Goto, A. Ikehata, Y. Morisawa, N. Higashi, Y. Ozaki, Phys. Chem. Chem. Phys. 14, 8097–8104 (2012)

    CrossRef  CAS  Google Scholar 

  14. T. Goto, A. Ikehata, Y. Morisawa, N. Higashi, Y. Ozaki, Inorg. Chem. 51, 10650–10656 (2012)

    CrossRef  CAS  Google Scholar 

  15. I. Tanabe, Y. Ozaki, Chem. Commun. 50, 2117–2119 (2014)

    CrossRef  CAS  Google Scholar 

  16. I. Tanabe, T. Ryoki, Y. Ozaki, Phys. Chem. Chem. Phys. 16, 7749–7753 (2014)

    CrossRef  CAS  Google Scholar 

  17. Y. Morisawa, N. Higashi, K. Takaba, N. Kariyama, T. Goto, A. Ikehata, Y. Ozaki, Rev. Sci. Instrum. 83, 073103 (2012)

    CrossRef  Google Scholar 

  18. T. Goto, Y. Morisawa, N. Higashi, A. Ikehata, Y. Ozaki, Anal. Chem. 85, 4500–4506 (2013)

    CrossRef  CAS  Google Scholar 

  19. S. Onari, Jpn. J. Appl. Phys. 9, 227 (1970)

    CrossRef  CAS  Google Scholar 

  20. L. Serrano-Andres, M.P. Fulscher, J. Am. Chem. Soc. 120, 10912–10920 (1998)

    CrossRef  CAS  Google Scholar 

  21. H. Nakatsuji, Chem. Phys. Lett. 59, 362–364 (1978)

    CrossRef  CAS  Google Scholar 

  22. H. Nakatsuji, Chem. Phys. Lett. 67, 329–333 (1979)

    CrossRef  CAS  Google Scholar 

  23. M. Ehara, J. Hasegawa, H. Nakatsuji, Chapter 39 – SAC-CI method applied to molecular spectroscopy, in Theory and Applications of Computational Chemistry: The First 40 Years, A Volume of Technical and Historical Perspectives, ed. by C.E. Dykstra, G. Frenking, K.S. Kim, G.E. Scuseria (Elsevier, Oxford, 2005), pp. 1099−1141

    Google Scholar 

  24. C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37, 785–789 (1988)

    CrossRef  CAS  Google Scholar 

  25. A.D. Becke, J. Chem. Phys. 98, 5648–5652 (1993)

    CrossRef  CAS  Google Scholar 

  26. C. Adamo, V. Barone, J. Chem. Phys. 108, 664–675 (1998)

    CrossRef  CAS  Google Scholar 

  27. H. Iikura, T. Tsuneda, T. Yanai, K. Hirao, J. Chem. Phys. 115, 3540–3544 (2001)

    CrossRef  CAS  Google Scholar 

  28. T. Yanai, D.P. Tew, N.C. Handy, Chem. Phys. Lett. 91, 51–57 (2004)

    CrossRef  Google Scholar 

  29. T.H. Dunning Jr., J. Chem. Phys. 90, 1007–1023 (1989)

    CrossRef  CAS  Google Scholar 

  30. J. Tomasi, B. Mennucci, R. Cammi, Chem. Rev. 105, 2999–3094 (2005)

    CrossRef  CAS  Google Scholar 

  31. R. Cammi, B. Mennucci, J. Tomasi, J. Phys. Chem. A 104, 5631–5637 (2000)

    CrossRef  CAS  Google Scholar 

  32. M. Cossi, V.J. Barone, Chem. Phys. 115, 4708–4717 (2001)

    CAS  Google Scholar 

  33. R. Improta, V. Barone, G. Scalmani, M.J. Frisch, J. Chem. Phys. 125, 054103 (2006)

    CrossRef  Google Scholar 

  34. M. Caricato, B. Mennucci, J. Tomasi, F. Ingrosso, R. Cammi, S. Corni, G. Scalmani, J. Chem. Phys. 124, 124520 (2006)

    CrossRef  Google Scholar 

  35. H. Nakatsuji, Chem. Phys. 75, 425–441 (1983)

    CrossRef  CAS  Google Scholar 

  36. R. Fukuda, H. Nakatsuji, J. Chem. Phys. 128, 094105 (2008)

    CrossRef  Google Scholar 

  37. R. Cammi, R. Fukuda, M. Ehara, H. Nakatsuji, J. Chem. Phys. 133, 024104 (2010)

    CrossRef  Google Scholar 

  38. R. Fukuda, M. Ehara, H. Nakatsuji, R. Cammi, J. Chem. Phys. 134, 104109 (2011)

    CrossRef  Google Scholar 

  39. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J.A. Montgomery Jr., J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J.M. Millam, M. Klene, J.E. Knox, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, O. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski, D.J. Fox, Gaussian09 Rev. B.01 (Gaussian Inc., Wallingford, 2010)

    Google Scholar 

  40. B.-M. Cheng, M. Bahou, W.-C. Chen, C.-H. Yui, Y.-P. Lee, L.C. Lee, J. Chem. Phys. 117, 1633–1640 (2002)

    CrossRef  CAS  Google Scholar 

  41. M. Nobre, A. Fernandes, A. Ferreiru da Silva, R. Antunes, D. Almeida, V. Kokhan, S.V. Hoffmann, N.J. Mason, S. Eden, P. Limao-Vieira, Phys. Chem. Chem. Phys. 10, 550–560 (2008)

    CrossRef  CAS  Google Scholar 

  42. I. Renge, J. Phys. Chem. A 113, 10678–10686 (2009)

    CrossRef  CAS  Google Scholar 

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Author information

Authors and Affiliations

  1. Department of Chemistry, School of Science and Engineering, Kinki University, 3-4-1 Kowakae, Higashi-Osaka, Osaka, 577-8502, Japan

    Yusuke Morisawa

  2. Research Center for Computational Science, Institute of Molecular Science, 38 Nishigo-Naka, Myodaiji, Okazaki, Aichi, 444-8585, Japan

    Masahiro Ehara

  3. Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University Katsura, Kyoto, 615-8520, Japan

    Masahiro Ehara

Authors
  1. Yusuke Morisawa
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  2. Masahiro Ehara
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Corresponding authors

Correspondence to Yusuke Morisawa or Masahiro Ehara .

Editor information

Editors and Affiliations

  1. School of Science and Technology, Kwansei Gakuin University, Sanda, Hyogo, Japan

    Yukihiro Ozaki

  2. Graduate School of Engineering, Osaka University, Suita, Osaka, Japan

    Satoshi Kawata

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Morisawa, Y., Ehara, M. (2015). Electronic Structure and Transition in the Far-Ultraviolet Region. In: Ozaki, Y., Kawata, S. (eds) Far- and Deep-Ultraviolet Spectroscopy. Springer, Tokyo. https://doi.org/10.1007/978-4-431-55549-0_3

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