Russian Chemical Bulletin

, Volume 56, Issue 6, pp 1268–1270 | Cite as

A relation between energies of the short-lived negative ion states and energies of unfilled molecular orbitals for a series of bromoalkanes

  • S. A. Pshenichnyuk
  • N. L. Asfandiarov
  • P. D. Burrow
Brief Communications


A series of bromoalkanes was investigated by means of electron transmission spectroscopy in the gas phase. Experimental values of vertical electron affinities associated with occupation of the LUMO by an incoming electron were assigned using ab initio quantum chemical calculations. The predicted vertical electron affinity values differ from measured ones by at most ±0.2 eV.

Key words

electron capture vertical electron affinity shape resonance quantum chemical calculations 


Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.


  1. 1.
    G. J. Schulz, Rev. Mod. Phys., 1973, 45, 423.CrossRefGoogle Scholar
  2. 2.
    L. Sanche and G. J. Schulz, Phys. Rev. A, 1972, 5, 1672.CrossRefGoogle Scholar
  3. 3.
    T. Koopmans, Physica (Amsterdam), 1934, 1, 104.CrossRefGoogle Scholar
  4. 4.
    D. Chen and G. A. Gallup, J. Chem. Phys., 1990, 93, 8893.CrossRefGoogle Scholar
  5. 5.
    S. W. Staley and J. T. Strnad, J. Phys. Chem., 1994, 98, 116.CrossRefGoogle Scholar
  6. 6.
    K. Aflatooni, G. A. Gallup, and P. D. Burrow, J. Phys. Chem. A, 2000, 104, 7359.CrossRefGoogle Scholar
  7. 7.
    A. Modelli, Phys. Chem. Chem. Phys., 2003, 5, 2923.CrossRefGoogle Scholar
  8. 8.
    A. Modelli and L. Szepes, Chem. Phys. Lett., 2003, 286, 165.Google Scholar
  9. 9.
    K. D. Jordan and P. D. Burrow, Chem. Rev., 1987, 87, 557.CrossRefGoogle Scholar
  10. 10.
    M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr, T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian 03, Revision B.01, Gaussian Inc., Pittsburgh (PA), 2003.Google Scholar
  11. 11.
    J. A. Pople, Usp. Fiz. Nauk, 2002, 172, 349 [Physics-Uspekhi, 2002, 172 (Engl. Transl.)].Google Scholar
  12. 12.
    W. Kohn, Usp. Fiz. Nauk, 2002, 172, 336 [Physics-Uspekhi, 2002, 172 (Engl. Transl.)].CrossRefGoogle Scholar
  13. 13.
    N. Heinrich, W. Koch, and G. Frenking, Chem. Phys. Lett., 1986, 124, 20.CrossRefGoogle Scholar
  14. 14.
    A. Modelli, F. Scagnolari, G. Distefano, D. Jones, and M. Guerra, J. Chem. Phys., 1992, 96, 2061.CrossRefGoogle Scholar
  15. 15.
    A. Modelli and D. Jones, J. Phys. Chem. A, 2004, 108, 417.CrossRefGoogle Scholar
  16. 16.
    A. Modelli, J. Phys. Chem. A, 2005, 109, 6193.CrossRefGoogle Scholar
  17. 17.
    J. C. Rienstra-Kiracofe, G. S. Tschumper, and H. F. Schaefer, III, Chem. Rev., 2002, 102, 231.CrossRefGoogle Scholar
  18. 18.
    A. Modelli, L. Mussoni, and D. Fabbri, J. Phys. Chem. A, 2006, 6482.Google Scholar

Copyright information

© Springer Science+Business Media, Inc. 2007

Authors and Affiliations

  • S. A. Pshenichnyuk
    • 1
  • N. L. Asfandiarov
    • 1
  • P. D. Burrow
    • 2
  1. 1.Institute of Physics of Molecules and CrystalsRussian Academy of SciencesUfaRussian Federation
  2. 2.Department of Physics and AstronomyUniversity of Nebraska-LincolnLincolnUSA

Personalised recommendations