[en] The K-shell spectra of gaseous furan have been measured using the inner-shell electron energy loss spectroscopy (ISEELS) method at the carbon and oxygen thresholds. Large-scale ab initio configuration interaction calculations have been carried out in order to help in the assignments of the observed bands. The spectra are close to previous low resolution ones obtained using ISEELS in the gas phase and photoabsorption with the synchrotron radiation in gaseous and condensed phases. The presence of a new feature located at 287.3 eV in the C1s spectrum and recently detected by photoabsorption with synchrotron radiation is confirmed. At both edges, the calculations confirm the assignments proposed in earlier experimental works, with the exception of several C1s pre-edge features for which a new interpretation is given. (C) 2003 American Institute of Physics.
Disciplines :
Physics Chemistry
Author, co-author :
Duflot, D.
Flament, J. P.
Giuliani, A.
Heinesch, Jacques ; Département de chimie / Spectroscopie d'électrons diffusés
J. L. Bredäs and R. Silbey, Conjugated Polymers (Kluwer, Dordrecht, 1991).
E. Nyulaszi and T. Vespremi, Acta Chim. Hung. 130, 811 (1993).
C. O. Kappe, S. S. Murphree, and A. Padwa, Tetrahedron 42, 14179 (1997).
T. E. Caldwell and D. P. Land, Polyhedron 16, 3197 (1997).
C. D. Cooper, A. D. Williamson, J. C. Miller, and R. N. Compton, J. Chem. Phys. 73, 1527 (1980).
A. P. Dunlop and F. N. Peters, The Furans (Reinhold, New York, 1953).
G. M. Badger, The Chemistry of Heterocyclic Compounds, 1st ed. (Academic, New York, 1961).
W. W. Crew and R. J. Madix, J. Am. Chem. Soc. 115, 729 (1993).
X. Lu, X. Xu, N. Wang, Q. Zhang, and M. C. Lin, J. Phys. Chem. B 105, 10069 (2001).
T. E. Caldwell and D. P. Land, J. Phys. Chem. B 103, 7869 (1999).
F. Q. Yan, M. H. Qiao, X. M. Wei, Q. P. Liu, J. F. Deng, and G. Q. Xu, J. Chem. Phys. 111, 8068 (1999).
R. M. Ormerod, C. J. Baddeley, C. Hardacre, and R. M. Lambert, Surf. Sci. 360, 1 (1996).
S. Letarte, A. Adnot, and D. Roy, Surf. Sci. 448, 212 (2000).
M. H. Qiao, F. Q. Yan, W. S. Sim, J. F. Deng, and G. Q. Xu, Surf. Sci. 460, 67 (2000).
N. Kishimoto, H. Yamakado, and K. Ohno, J. Phys. Chem. 100, 8204 (1996).
M. Takahashi, K. Otsuka, and Y. Udagawa, Chem. Phys. 227, 375 (1998).
M. H. Palmer, I. C. Walker, C. C. Ballard, and M. F. Guest, Chem. Phys. 192, 111 (1995).
E. E. Rennie, C. A. F. Johnson, J. E. Parker, D. M. P. Holland, D. A. Shaw, M. A. McDonald, M. A. Hayes, and L. G. Shpinkova, Chem. Phys. 236, 365 (1998).
E. E. Rennie, L. Cooper, C. A. F. Johnson, J. E. Parker, R. A. Mackie, L. G. Shpinkova, D. M. P. Holland, D. A. Shaw, and M. A. Hayes, Chem. Phys. 263, 149 (2001).
D. M. P. Holland, L. Karlsson, and W. von Niessen, J. Electron Spectrosc. Relat. Phenom. 113, 221 (2001).
A. Giuliani and M.-J. Hubin-Franskin, Int. J. Mass. Spectrom. 205, 163 (2001).
A. Mellouki, J. Liévin, and M. Herman, Chem. Phys. 271, 239 (2001).
A. B. Trofimov, H. Köppel, and J. Schirmer, J. Chem. Phys. 109, 1025 (1998).
O. Christiansen and P. Jørgensen, J. Am. Chem. Soc. 120, 3423 (1998).
J. Wan, J. Meller, M. Hada, M. Ehara, and H. Nakatsuji, J. Chem. Phys. 113, 7853 (2000).
U. Gelius, C. J. Allan, G. Johansson, H. Siegbahn, D. A. Allison, and K. Siegbahn, Phys. Scr. 3, 237 (1971).
S. A. Chambers and T. D. Thomas, J. Chem. Phys. 67, 2596 (1977).
D. T. Clark and D. M. J. Lilley, Chem. Phys. Lett. 9, 234 (1971).
D. C. Newberry, I. Ishii, and A. P. Hitchcock, Can. J. Chem. 64, 1145 (1986).
E. E. Rennie, U. Hergenhahn, O. Kugeler, A. Rüdel, S. Marburger, and A. M. Bradshaw, J. Chem. Phys. 117, 6524 (2002).
M. Mauerer, P. Zebisch, M. Weinelt, and H.-P. Steinrück, J. Chem. Phys. 99, 3343 (1993).
J. L. Solomon, R. J. Madix, and J. Stöhr, J. Chem. Phys. 94, 4012 (1991).
C. Hannay, J. Heinesch, U. Kleyens, and M.-J. Hubin-Franskin, Meas. Sci. Technol. 6, 1140 (1995).
M.-J. Hubin-Franskin, H. Aouni, D. Duflot, F. Motte-Tollet, L. F. Feirrera, and G. Tourillon, J. Chem. Phys. 106, 35 (1997).
M.-J. Hubin-Franskin and J. Heinsesch, Nucl. Instrum. Methods Phys. Res. A 477, 546 (2002).
F. Currell and C. M. John, Meas. Sci. Technol. 3, 1192 (1992).
R. N. S. Sodhi and C. E. Brion, J. Electron Spectrosc. Relat. Phenom. 34, 363 (1984).
D. Duflot, J.-P. Flament, I. C. Walker, J. Heinesch, and M.-J. Hubin-Franskin, J. Chem. Phys. 118, 1137 (2003).
S. Bodeur, P. Millié, and I. Nenner, Phys. Rev. A 41, 252 (1990).
M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. J. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, J. Comput. Chem. 14, 1347 (1993).
B. Huron, J.-P. Malrieu, and P. Rancurel, J. Chem. Phys. 58, 5745 (1973).
R. Cimiraglia, Int. J. Quantum Chem. 60, 167 (1996).
C. Angeli, R. Cimiraglia, M. Persico, and A. Toniolo, Theor. Chem. Acc. 98, 57 (1997).
T. H. Dunning, Jr., J. Chem. Phys. 55, 716 (1971).
T. H. Dunning, Jr. and P. J. Hay, in Methods of Electronic Structure Theory, edited by H. F. Schaefer III (Plenum, New York, 1997), Vol. 3, Chap. 1, pp. 1-27.
M. D. Harmony, V. W. Laurie, R. L. Kuczkowski, R. H. Schwendeman, D. A. Ramsey, F. J. Lovas, and A. G. Maki, J. Phys. Chem. Ref. Data 8, 619 (1979).
E. D. Simandiras, N. C. Handy, and R. D. Amos, J. Phys. Chem. 92, 1739 (1988).
A. A. El-Azhary and H. U. Suter, J. Phys. Chem. 100, 15056 (1996).
G. De Alti, P. Decleva, and A. Lisini, Chem. Phys. 90, 231 (1984).
O. Goscinski, M. Hehenberger, B. Roos, and P. Siegbahn, Chem. Phys. Lett. 33, 427 (1975).
J. Stöhr, NEXAFS Spectroscopy (Springer-Verlag, Berlin, 1992), Chap. 7.4.3.
P. S. Epstein, Phys. Rev. 28, 695 (1926).
R. K. Nesbet, Proc. R. Soc. London, Ser. A 230, 312,322 (1955); 230, 312,922 (1955).
R. K. Nesbet, Proc. R. Soc. London, Ser. A 230, 312,322 (1955); 230, 312,922 (1955).
M. N. Piancastelli, J. Electron Spectrosc. Relat. Phenom. 100, 167 (1999).
P.-O. Löwdin, Phys. Rev. 97, 1474 (1955).
G. Schaftenaar and J. H. Noordik, J. Comput.-Aided Mol. Des. 14, 123 (2000).