E. Fermi, Eine statistische Methode zur Bestimmung einiger Eigenschaften des Atoms und ihre Anwendung auf die Theorie des periodischen Systems der Elemente, Zeitschrift f???r Physik, vol.48, issue.1-2, pp.73-79, 1928.
DOI : 10.1007/BF01351576

7. V. Fock, N???herungsmethode zur L???sung des quantenmechanischen Mehrk???rperproblems, Zeitschrift f???r Physik, vol.61, issue.1-2, p.126, 1930.
DOI : 10.1007/BF01340294

P. A. Dirac, Note on Exchange Phenomena in the Thomas Atom, Mathematical Proceedings of the Cambridge Philosophical Society, vol.26, issue.03, pp.376-385, 1930.
DOI : 10.1017/S0305004100016108

1. P. Hohenberg, W. Kohn, and . Phys, Re'!), pp.864-871, 1964.

W. Kohn and L. J. Sham, Self-Consistent Equations Including Exchange and Correlation Effects, Physical Review, vol.119, issue.4A, p.1133, 1965.
DOI : 10.1103/PhysRev.119.1153

R. Gaspar, ???? ?????????? ?????????????????????????? ?????????????????????????? ??????????????, ???????????? ???????????????????????????????? ?????????????????? ????????????-????????, Acta Physica Academiae Scientiarum Hungaricae, vol.II, issue.3-4, p.263, 1954.
DOI : 10.1007/BF03156228

J. C. Slater, Ad'!), Quantum Chem, vol.6, issue.1, 1972.

1. J. Slater, The Self-Consistent Field for Molecules and SoUds, 1914.

U. Barth and L. Hedin, A local exchange-correlation potential for the spin polarized case. i, Journal of Physics C: Solid State Physics, vol.5, issue.13, p.1629, 1972.
DOI : 10.1088/0022-3719/5/13/012

1. L. Hedin and R. Lundqvist, Explicit local exchange-correlation potentials, Journal of Physics C: Solid State Physics, vol.4, issue.14, p.2064, 1971.
DOI : 10.1088/0022-3719/4/14/022

URL : http://yjsy.xmu.edu.cn/CN/Uploads/888fab9b-b2e3-4571-90f1-d8313174c5bd/WebWork/01jpc4-2064-HL-Vxc.pdf

1. O. Gunnarsson and R. Lundqvist, Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism, Physical Review B, vol.29, issue.10, p.4274, 1976.
DOI : 10.1103/PhysRevLett.29.939

2. S. Vosko, L. Wilk, and M. Nusair, Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis, Canadian Journal of Physics, vol.58, issue.8, p.1200, 1980.
DOI : 10.1139/p80-159

J. P. Perdew and A. Zunger, Self-interaction correction to density-functional approximations for many-electron systems, Physical Review B, vol.1, issue.10, p.5048, 1981.
DOI : 10.1103/PhysRevB.1.1044

A. H. Macdonald and S. H. Vosko, A relativistic density functional formalism, Journal of Physics C: Solid State Physics, vol.12, issue.15, p.2977, 1979.
DOI : 10.1088/0022-3719/12/15/007

A. H. Macdonald, Spin-polarised relativistic exchange energies and potentials, Journal of Physics C: Solid State Physics, vol.16, issue.20, p.3869, 1983.
DOI : 10.1088/0022-3719/16/20/012

P. Strange, J. Staunton, B. L. Gyodfy, 2. P. Phys, S. Cortona et al., C: Sofid State Phys, Phys. Rev. A, vol.17, pp.3355-312842, 1984.

K. Schwarz, First ionisation potentials of atoms obtained with local-density schemes, Journal of Physics B: Atomic and Molecular Physics, vol.11, issue.8, p.1339, 1978.
DOI : 10.1088/0022-3700/11/8/007

G. S. Painter and F. W. Averill, Bonding in the first-row diatomic molecules within the local spin-density approximation, Physical Review B, vol.21, issue.4, p.1781, 1982.
DOI : 10.1088/0031-8949/21/3-4/027

A. Selmani, J. M. Sichel, and D. R. Salahub, Chemisorption of O2 ON Ag(110): A molecular orbital cluster study, Surface Science, vol.157, issue.1, p.208, 1985.
DOI : 10.1016/0039-6028(85)90644-2

3. R. Jones and O. , Density-functional formalism: Sources of error in local-density approximations, Physical Review Letters, vol.79, issue.1, p.107, 1985.
DOI : 10.1063/1.446076

3. O. Gunnarsson and R. O. Jones, Total-energy differences: Sources of error in local-density approximations, Physical Review B, vol.77, issue.12, p.7588, 1985.
DOI : 10.1063/1.443619

J. R. Sabin and S. B. Trickey, Local Density Approximations in Quantum Chemistry and SoUd State Physics, p.333, 1984.

3. D. Langreth and J. P. Perdew, The exchange-correlation energy of a metallic surface, Solid State Communications, vol.17, issue.11, p.1425, 1915.
DOI : 10.1016/0038-1098(75)90618-3

D. C. Langreth and J. P. Perdew, The gradient approximation to the exchange-correlation energy functional: A generalization that works, Solid State Communications, vol.31, issue.8, p.567, 1979.
DOI : 10.1016/0038-1098(79)90254-0

D. C. Langreth and J. P. Perdew, Theory of nonuniform electronic systems. I. Analysis of the gradient approximation and a generalization that works, Physical Review B, vol.21, issue.12, p.5469, 1980.
DOI : 10.1016/0038-1098(77)91375-8

4. K. Schwarz, Instability of stable negative ions in the X?? method or other local density functional schemes, Chemical Physics Letters, vol.57, issue.4, p.605, 1978.
DOI : 10.1016/0009-2614(78)85330-5

4. H. Shore, J. H. Rose, and E. Zaremba, ground state, Physical Review B, vol.126, issue.6, p.2858, 1977.
DOI : 10.1103/PhysRev.126.1470

4. D. Eastman, F. J. Himpsel, and J. A. Knapp, Experimental Exchange-Split Energy-Band Dispersions for Fe, Co, and Ni, Physical Review Letters, vol.86, issue.88, p.95, 1980.
DOI : 10.1016/0038-1098(77)90931-0

J. Harris and R. O. Jones, ???transition element atoms, The Journal of Chemical Physics, vol.467, issue.7, p.3316, 1978.
DOI : 10.1016/0038-1098(77)91185-1

4. I. Lindgren, A statistical exchange approximation for localized electrons, International Journal of Quantum Chemistry, vol.9, issue.S5, p.411, 1971.
DOI : 10.1103/PhysRevA.1.969

4. R. Heaton, J. G. Harrison, and C. C. Lin, Self-interaction correction for energy band calculations: Application to LiCl, Solid State Communications, vol.41, issue.11, p.827, 1982.
DOI : 10.1016/0038-1098(82)91257-1

J. G. Harrison, R. A. Heaton, and C. C. Lin, Self-interaction correction to the local density Hartree-Fock atomic calculations of excited and ground states, Journal of Physics B: Atomic and Molecular Physics, vol.16, issue.12, p.2079, 1983.
DOI : 10.1088/0022-3700/16/12/006

R. A. Heaton, J. G. Harrison, and C. E. Lin, Self-interaction correction for density-functional theory of electronic energy bands of solids, Physical Review B, vol.52, issue.10, p.5992, 1983.
DOI : 10.1002/pssb.2220520119

J. G. Harrison, Density functional calculations for atoms in the first transition series, The Journal of Chemical Physics, vol.79, issue.5, p.2265, 1983.
DOI : 10.1016/0038-1098(81)91023-1

5. O. Sinanoglu, Many???Electron Theory of Atoms and Molecules. I. Shells, Electron Pairs vs Many???Electron Correlations, The Journal of Chemical Physics, vol.11, issue.3, p.706, 1962.
DOI : 10.1098/rspa.1953.0198

H. and P. Kelley, Correlation Effects in Atoms, Physical Review, vol.5, issue.2, p.684, 1963.
DOI : 10.1016/0022-2852(61)90059-5

B. Y. Tong, Exchange- and Correlation-Energy Calculations in Finite Systems, Physical Review A, vol.1, issue.4, p.1375, 1975.
DOI : 10.1063/1.1732596

H. Stoll, G. Wagenblast, and H. Preuss, A steepest-descent method for the calculation of localized orbitals and pseudoorbitals, Theoretica Chimica Acta, vol.49, issue.1, p.67, 1978.
DOI : 10.1007/BF00552739

W. J. Schneider, Statistical correlation energies in atomic and molecular systems, Journal of Physics B: Atomic and Molecular Physics, vol.11, issue.15, p.2589, 1978.
DOI : 10.1088/0022-3700/11/15/010

H. Stoll, E. Golka, and H. Preuss, Correlation energies in the spin-density functional formalism, Theoretica Chimica Acta, vol.50, issue.1, p.29, 1980.
DOI : 10.1007/BF00551408

A. D. Becke, A new mixing of Hartree???Fock and local density???functional theories, The Journal of Chemical Physics, vol.23, issue.2, p.1372, 1993.
DOI : 10.1103/PhysRevA.38.3098

7. C. Weizsacker, Zur Theorie der Kernmassen, Zeitschrift f???r Physik, vol.96, issue.7-8, p.431, 1935.
DOI : 10.1007/BF01337700

7. F. Herman, J. P. Van-dyke, and L. Ortenburger, Improved Statistical Exchange Approximation for Inhomogeneous Many-Electron Systems, Physical Review Letters, vol.165, issue.16, p.807, 1969.
DOI : 10.1103/PhysRev.165.18

A. Becke, Hartree-Fock exchange energy of an inhomogeneous electron gas, International Journal of Quantum Chemistry, vol.76, issue.6, p.1915, 1983.
DOI : 10.1007/978-1-4684-1890-3_36

R. Car and M. Parrinello, Unified Approach for Molecular Dynamics and Density-Functional Theory, Physical Review Letters, vol.26, issue.22, p.2471, 1985.
DOI : 10.1103/PhysRevB.26.3259

9. K. Johnson, Scattered-Wave Theory of the Chemical Bond, Ad'IJ. Quantum Ghem, vol.7, p.143, 1973.
DOI : 10.1016/S0065-3276(08)60561-4

D. A. Case, Electronic Structure Calculations using the X?? Method, Annual Review of Physical Chemistry, vol.33, issue.1, p.151, 1982.
DOI : 10.1146/annurev.pc.33.100182.001055

H. Chermette, Folia Chimica Theoretica Latina, p.47, 1981.

A. Goursot, H. Chermette, E. Pénigauit, M. Chanon, and W. L. Waltz, X.alpha. method as a tool for structure elucidation of short-lived transients generated by pulse radiolysis or flash photolysis. 1. Reductive reactions of hexachloroplatinate(2-), Inorganic Chemistry, vol.23, issue.22, p.3618, 1984.
DOI : 10.1021/ic00190a038

URL : https://hal.archives-ouvertes.fr/in2p3-00013413

A. Goursot, H. Chermette, W. L. Waltz, and J. Lilie, Theoretical study by the X.alpha. method of platinum(III) complex ions containing aquo and chloro ligands, Inorganic Chemistry, vol.28, issue.12, p.2241, 1989.
DOI : 10.1021/ic00311a002

J. Weber, H. Chermette, and J. Heck, Electronic structure of (.mu.-.eta.5:.eta.5-cyclooctatetraene)bis[(.eta.5-cyclopentadienyl)vanadium] and its radical anion, Organometallics, vol.8, issue.11, p.2544, 1989.
DOI : 10.1021/om00113a005

URL : https://hal.archives-ouvertes.fr/hal-00854630

1. J. Slater, T. M. Wilson, and J. H. Wood, Ion, Physical Review, vol.157, issue.1, p.28, 1969.
DOI : 10.1103/PhysRev.157.570

1. J. Slater, J. B. Mann, T. M. Wilson, and J. H. Wood, Nonintegral Occupation Numbers in Transition Atoms in Crystals, Physical Review, vol.8, issue.3, p.672, 1969.
DOI : 10.1103/PhysRev.157.632

J. C. Slater and K. H. Johnson, Cluster Method for Polyatomic Molecules and Solids, Physical Review B, vol.123, issue.3, p.844, 1972.
DOI : 10.1103/PhysRev.123.1219

1. J. Slater, Wave Functions in a Periodic Potential, Physical Review, vol.51, issue.10, p.846, 1937.
DOI : 10.1103/PhysRev.51.129

J. C. Slater, Quantum Theory of Molecules and Solidl!, 1965.

1. W. Kohn and N. Rostoker, Solution of the Schr??dinger Equation in Periodic Lattices with an Application to Metallic Lithium, Physical Review, vol.6, issue.5, p.1111, 1954.
DOI : 10.1063/1.1750270

C. R. Natoli, M. Benfaho, and S. Doniach, Use of general potentials in multiple-scattering theory, Physical Review A, vol.131, issue.6, p.4682, 1986.
DOI : 10.1016/0370-1573(86)90147-X

H. Sambe and R. H. Felton, ?? equation, The Journal of Chemical Physics, vol.62, issue.3, p.1122, 1975.
DOI : 10.1063/1.1675227

B. I. Dunlap, J. Connolly, and J. R. Sabin, ?? theory, The Journal of Chemical Physics, vol.11, issue.8, p.3396, 1979.
DOI : 10.1007/BF02401406

1. B. Dunlap, J. Connolly, and J. R. Sabin, On first-row diatomic molecules and local density models, The Journal of Chemical Physics, vol.44, issue.12, p.4993, 1979.
DOI : 10.1063/1.1726460

F. Herman and S. Skillman, A tomic Structure Calculations, 1963.

M. Belli, A. Scafati, A. Bianconi, S. Mobilio, L. Palladino et al., X-ray absorption near edge structures (XANES) in simple and complex Mn compounds, Solid State Communications, vol.35, issue.4, p.355, 1980.
DOI : 10.1016/0038-1098(80)90515-3

1. D. Sayers, E. A. Stern, and F. Lytle, New Technique for Investigating Noncrystalline Structures: Fourier Analysis of the Extended X-Ray???Absorption Fine Structure, Physical Review Letters, vol.22, issue.18, p.1204, 1971.
DOI : 10.1103/PhysRevLett.22.999

1. L. Foldy, The Multiple Scattering of Waves. I. General Theory of Isotropic Scattering by Randomly Distributed Scatterers, Physical Review, vol.33, issue.3-4, p.107, 1945.
DOI : 10.1007/978-3-642-99599-6

1. K. Watson, Multiple Scattering and the Many-Body Problem???Applications to Photomeson Production in Complex Nuclei, Physical Review, vol.85, issue.3, p.575, 1953.
DOI : 10.1103/PhysRev.85.621

K. H. Johnson, ``Multiple???Scattering'' Model for Polyatomic Molecules, The Journal of Chemical Physics, vol.6, issue.8, p.3085, 1966.
DOI : 10.1080/14786436308207312

B. L. Gyorffy and M. J. Stott, Soft X-ray emission from metals and alloys, Solid State Communications, vol.9, issue.10, p.613, 1971.
DOI : 10.1016/0038-1098(71)90229-8

P. Lloyd and P. V. Smith, Multiple scattering theory in condensed materials, Advances in Physics, vol.1, issue.89, p.69, 1972.
DOI : 10.1088/0370-1328/86/2/311

1. J. Pendry, Low-Energy Electron Diffraction, Academie, 1974.
DOI : 10.1007/978-1-4684-8777-0_7

J. S. Faulkner and G. M. Stocks, Calculating properties with the coherent-potential approximation, Physical Review B, vol.39, issue.8, p.3222, 1980.
DOI : 10.1016/0038-1098(77)90537-3

F. W. Kutzler, C. R. Natoli, D. K. Misemer, S. Doniach, and K. O. Hodgson, ???shell x???ray absorption spectra of transition metal complexes, The Journal of Chemical Physics, vol.47, issue.7, p.3274, 1980.
DOI : 10.1016/0009-2614(73)85218-2

R. Feder, Polarized Electron8 in Surface PhY8ic8, World Scientific, p.125, 1985.

C. R. Natoli, M. Benfatto, C. Brouder, M. F. Ruiz-lopez, and D. L. Foulis, Multichannel multiple-scattering theory with general potentials, Physical Review B, vol.21, issue.4, p.1944, 1990.
DOI : 10.1103/PhysRevB.21.3222

W. L. Schaich, Comment on the Theory of Extended X-Ray-Absorption Fine Structure, Physical Review B, vol.8, issue.10, p.4028, 1973.
DOI : 10.1016/0022-3093(72)90167-6

L. N. Mazalov, F. Kh, and V. M. Chermoshentsev, Effects of multiple scattering in the x-ray absorption spectra of molecules and solids, Journal of Structural Chemistry, vol.25, issue.10, p.975, 1974.
DOI : 10.1007/BF00747611

F. W. Lytle, D. E. Sayers, and E. A. Stern, Extended x-ray-absorption fine-structure technique. II. Experimental practice and selected results, Physical Review B, vol.2, issue.10, p.4825, 1975.
DOI : 10.1063/1.3253130

E. A. Stern, D. E. Sayers, and F. W. Lytle, Extended x-ray-absorption fine-structure technique. III. Determination of physical parameters, Physical Review B, vol.24, issue.12, p.4836, 1975.
DOI : 10.1063/1.1655087

C. A. Ashley and S. Doniach, Theory of extended x-ray absorption edge fine structure (EXAFS) in crystalline solids, Physical Review B, vol.27, issue.4, p.1279, 1975.
DOI : 10.1103/PhysRevLett.27.1204

P. A. Lee and J. B. Pendry, Theory of the extended x-ray absorption fine structure, Physical Review B, vol.10, issue.8, p.2795, 1975.
DOI : 10.1103/PhysRevB.10.3027

P. A. Lee, Possibility of adsorbate position determination using final-state interference effects, Physical Review B, vol.93, issue.12, p.5261, 1976.
DOI : 10.1103/PhysRev.93.888

G. Beni and P. M. Platzman, Temperature and polarization dependence of extended x-ray absorption fine-structure spectra, Physical Review B, vol.22, issue.4, p.1514, 1976.
DOI : 10.1107/S0365110X67000295

B. Teo, P. A. Lee, A. L. Simmons, P. Eisenberger, and B. Kinkaid, EXAFS: approximation, parameterization, and chemical transferability of amplitude functions, Journal of the American Chemical Society, vol.99, issue.11, p.3854, 1977.
DOI : 10.1021/ja00453a063

P. A. Lee and G. Beni, New method for the calculation of atomic phase shifts: Application to extended x-ray absorption fine structure (EXAFS) in molecules and crystals, Physical Review B, vol.131, issue.6, p.2862, 1977.
DOI : 10.1103/PhysRev.131.676

B. Teo and P. A. Lee, Ab initio calculations of amplitude and phase functions for extended x-ray absorption fine structure spectroscopy, Journal of the American Chemical Society, vol.101, issue.11, p.2815, 1979.
DOI : 10.1021/ja00505a003

G. Grosso, G. J. Pastori-parravicini, and . Phy8, C: Salid State PhY8, p.919, 1980.

E. A. Stern, B. A. Bunker, and S. M. Heald, Many-body effects on extended x-ray absorption fine structure amplitudes, Physical Review B, vol.20, issue.12, p.5521, 1980.
DOI : 10.1016/0038-1098(76)90197-6

D. Raoux, J. Petiau, P. Bondot, G. Calas, A. Fontaine et al., Revue Phy8, Appl, vol.15, p.1079, 1980.

B. Teo, Novel method for angle determinations by EXAFS via a new multiple-scattering formalism, Journal of the American Chemical Society, vol.103, issue.14, p.3990, 1981.
DOI : 10.1021/ja00404a005

J. J. Boland, S. E. Crane, and J. D. Baldeschwieler, Theory of extended x???ray absorption fine structure: Single and multiple scattering formalisms, The Journal of Chemical Physics, vol.25, issue.1, p.142, 1982.
DOI : 10.1021/ja00404a005

J. E. Müller and W. L. Schaich, Single-scattering theory of x-ray absorption, Physical Review B, vol.14, issue.10, p.6489, 1983.
DOI : 10.1103/PhysRevB.14.4420

M. S. Co, W. A. Hendrickson, K. O. Hodgson, and S. Doniach, Multiple-scattering effects in EXAFS spectroscopy of oxygen-bridged iron complexes. Possibility of angle determination of EXAFS analysis, Journal of the American Chemical Society, vol.105, issue.5, p.1144, 1983.
DOI : 10.1021/ja00343a013

W. L. Schaich, Derivation of single-scattering formulas for x-ray-absorption and high-energy electron-loss spectroscopies, Physical Review B, vol.279, issue.12, p.6513, 1984.
DOI : 10.1098/rspa.1964.0091

S. J. Gurman, N. Binstead, I. J. Ross, and . Phy8, C: Solid State PhY8, p.1845, 1986.

J. J. Boland and J. D. Baldeschwieler, The effect of thermal vibrations on extended x???ray absorption fine structure. I, The Journal of Chemical Physics, vol.25, issue.7, p.3005, 1984.
DOI : 10.1103/PhysRevB.27.3374

A. G. Mckale, G. S. Knapp, and S. Chan, Practical method for full curved-wave theory analysis of experimental extended x-ray-absorption fine structure, Physical Review B, vol.207, issue.2, p.841, 1986.
DOI : 10.1016/0167-5087(83)90655-5

J. J. Rehr, R. C. Albers, C. R. Natoli, and E. A. Stern, New high-energy approximation for x-ray-absorption near-edge structure, Physical Review B, vol.33, issue.6, p.4350, 1986.
DOI : 10.1103/PhysRevB.33.841

R. W. Strange, N. J. Blackburn, P. F. Knowles, and S. S. Hasnain, X-ray absorption spectroscopy of metal-histidine coordination in metalloproteins. Exact simulation of the EXAFS of tetrabis(imidazole)copper(II) nitrate and other copper-imidazole complexes by the use of a multiple-scattering treatment, Journal of the American Chemical Society, vol.109, issue.23, p.7157, 1987.
DOI : 10.1021/ja00257a042

M. F. Ruiz-lopez, M. Loos, J. Goulon, M. Benfatto, and C. R. Natoli, Reinvestigation of the EXAFS and xanes spectra of ferrocene and nickelocene in the framework of the multiple scattering theory, Chemical Physics, vol.121, issue.3, p.419, 1988.
DOI : 10.1016/0301-0104(88)87246-X

C. Brouder, M. F. Ruiz-lopez, R. F. Pettifer, M. Benfauo, and C. R. Natoli, Systematic approach to the calculation of the polarization-dependent (and polarization-averaged) general term of the curved-wave multiple-scattering series in the x-ray-absorption cross section, Physical Review B, vol.21, issue.3, p.1488, 1936.
DOI : 10.1088/0022-3719/21/19/020

M. Benfatto, C. R. Natoli, and A. Filipponi, Thermal and structural damping of the multiple-scattering contributions to the x-ray-absorption coefficient, Physical Review B, vol.26, issue.96, p.9626, 1989.
DOI : 10.1103/PhysRevB.26.6756

J. J. Rehr and R. C. Albers, Scattering-matrix formulation of curved-wave multiple-scattering theory: Application to x-ray-absorption fine structure, Physical Review B, vol.39, issue.12, p.8139, 1990.
DOI : 10.1103/PhysRevB.39.5632

A. Filipponi, A. Di-cicco, M. Benfatto, and C. R. Natoli, The Three-Body Correlation Function in Amorphous Silicon Probed by X-Ray Absorption Spectroscopy, Europhysics Letters (EPL), vol.13, issue.4, p.319, 1990.
DOI : 10.1209/0295-5075/13/4/006

C. Brouder and M. Hikam, Multiple-scattering theory of magnetic x-ray circular dichroism, Physical Review B, vol.40, issue.5, p.3809, 1991.
DOI : 10.1103/PhysRevA.40.6730

J. E. Müller and J. W. Wilkins, Band-structure approach to the x-ray spectra of metals, Physical Review B, vol.44, issue.8, p.4331, 1984.
DOI : 10.1016/0039-6028(74)90091-0

1. J. Hahn, R. A. Scott, K. O. Hodgson, S. Doniach, S. R. Desjardins et al., Observation of an electric quadrupole transition in the X-ray absorption spectrum of a Cu(II) complex, Chemical Physics Letters, vol.88, issue.6, p.595, 1982.
DOI : 10.1016/0009-2614(82)85016-1

P. J. Durham, J. B. Pendry, and C. H. Hodges, Calculation of X-ray absorption near-edge structure, XANES, Computer Physics Communications, vol.25, issue.2, p.193, 1982.
DOI : 10.1016/0010-4655(82)90035-2

M. Benfatto, C. R. Natoli, A. Bianconi, J. Garcia, A. Mareelli et al., Multiple-scattering regime and higher-order correlations in x-ray-absorption spectra of liquid solutions, Physical Review B, vol.77, issue.8, p.5774, 1986.
DOI : 10.1063/1.443662

S. P. Cramer, K. O. Hodgson, E. I. Stiefel, and W. E. Newton, A systematic x-ray absorption study of molybdenum complexes. The accuracy of structural information from extended x-ray absorption fine structure, Journal of the American Chemical Society, vol.100, issue.9, p.2748, 1978.
DOI : 10.1021/ja00477a030

W. Eckardt and D. B. Thoai, Life-time effects and amplitude reduction in the theory of the extended X-ray absorption fine-structure, Solid State Communications, vol.40, issue.10, p.939, 1981.
DOI : 10.1016/0038-1098(81)90105-8

1. N. Binsted, S. L. Cook, J. Evans, G. N. Greaves, and R. J. Price, EXAFS and near-edge structure in the cobalt K-edge absorption spectra of metal carbonyl complexes, Journal of the American Chemical Society, vol.109, issue.12, p.3669, 1987.
DOI : 10.1021/ja00246a025

S. P. Cramer, T. K. Eccles, F. Kutzler, K. O. Hodgson, and S. Doniach, Applications of x-ray photoabsorption spectroscopy to the determination of local structure in organometallic compounds, Journal of the American Chemical Society, vol.98, issue.25, p.8059, 1976.
DOI : 10.1021/ja00441a031

J. Goulon, P. Friant, C. Goulon-ginet, A. Coutsolelos, and R. Guilard, Bridge-stacked polymeric structure of a fluorinated Ga(III) porphyrin deduced from a perturbed difference fourier analysis of EXAFS spectra, Chemical Physics, vol.83, issue.3, p.367, 1983.
DOI : 10.1016/0301-0104(84)85012-0

F. Bohr and M. F. Ruiz-lopez, Theoretical study of multiple-scattering effects in the X-ray absorption spectra of iron-porphyrins, Chemical Physics, vol.156, issue.1, p.55, 1991.
DOI : 10.1016/0301-0104(91)87036-U

D. A. Case, R. Huynh, and M. Karplus, Binding of oxygen and carbon monoxide to hemoglobin. An analysis of the ground and excited states, Journal of the American Chemical Society, vol.101, issue.16, p.4433, 1979.
DOI : 10.1021/ja00510a001

H. Kung, B. In, J. T. Delmon, and . Yates, Transition Metal Oxides, Stud. ln Surf. Sci. Catal, vol.45, 1989.

K. Foger, Catalysis, Science and Technol, vol.6, p.227, 1984.

H. D. Gesser and P. C. Goswami, Aerogels and related porous materials, Chemical Reviews, vol.89, issue.4, p.765, 1989.
DOI : 10.1021/cr00094a003

M. Emili, L. Incoccia, S. Mobilio, G. Fagherazzi, and M. Guglielmi, Structural investigations of TiO2???SiO2 glassy and glass-ceramic materials prepared by the sol-gel method, Journal of Non-Crystalline Solids, vol.74, issue.1, p.129, 1985.
DOI : 10.1016/0022-3093(85)90407-7

S. Asbrink, G. N. Greaves, P. H. Hahon, and K. Garg, using XANES spectroscopy, Journal of Applied Crystallography, vol.19, issue.5, p.331, 1986.
DOI : 10.1107/S0021889886089276

R. Brydson, H. Sauer, W. Engel, J. M. Thomas, E. Zeitler et al., Electron energy loss and X-ray absorption spectroscopy of rutile and anatase: a test of structural sensitivity, Journal of Physics: Condensed Matter, vol.1, issue.4, p.797, 1989.
DOI : 10.1088/0953-8984/1/4/012

F. Babonneau, S. Doeufl:-', A. Leaustic, C. Sanchez, C. Cartier et al., XANES and EXAFS study of titanium alkoxides, Inorganic Chemistry, vol.27, issue.18, p.3166, 1988.
DOI : 10.1021/ic00291a024

R. Kozlowski, R. F. Pettifer, and J. M. Thomas, X-ray absorption fine structure investigation of vanadium(V) oxide-titanium(IV) oxide catalysts. 1. The titania support, The Journal of Physical Chemistry, vol.87, issue.25, p.5172, 1983.
DOI : 10.1021/j150643a022

P. Sainctavit, J. Petiau, M. Benfauo, and C. R. Natoli, Comparison between XAFS experiments and multiple-scattering calculations in silicon and zincblende, Physica B: Condensed Matter, vol.158, issue.1-3, p.347, 1989.
DOI : 10.1016/0921-4526(89)90308-6

M. F. Ruiz-lôpez and A. Muiioz-pâez, A theoretical study of the XANES spectra of rutile and anatase, Journal of Physics: Condensed Matter, vol.3, issue.45, p.8981, 1991.
DOI : 10.1088/0953-8984/3/45/019

F. M. Duivervoorden, D. C. Koningsberger, Y. S. Uh, and B. C. Gates, Structures of alumina-supported osmium clusters (HOs3(CO)10{OAl}) and complexes (OsII(CO)n{OAl}3) (n = 2 or 3) determined by extended x-ray absorption fine structure spectroscopy, Journal of the American Chemical Society, vol.108, issue.20, p.6254, 1986.
DOI : 10.1021/ja00280a024

A. Bianconi, A. Di-cicco, N. V. Pavel, M. Benfatto, A. Marcelli et al., -edge x-ray-absorption near-edge structure of crystalline and amorphous silicon, Physical Review B, vol.27, issue.12, p.6426, 1987.
DOI : 10.1103/PhysRevB.27.6489

P. Lagarde and A. M. Flank, Analysis of Si-K edge EXAFS in the low k domain, Journal de Physique, vol.42, issue.B, p.1389, 1986.
DOI : 10.1051/jphys:019860047080138900

URL : https://hal.archives-ouvertes.fr/jpa-00210332

J. P. Collman, P. Farnham, and G. Dolcetti, Intramolecular redox equilibriums of cobalt-nitrosyl complexes, Journal of the American Chemical Society, vol.93, issue.7, p.1788, 1971.
DOI : 10.1021/ja00736a041

C. G. Pierpont, D. G. Vanderveei, W. Durland, and R. Eisenberg, Ruthenium complex having both linear and bent nitrosyl groups, Journal of the American Chemical Society, vol.92, issue.15, p.4760, 1970.
DOI : 10.1021/ja00718a063

D. Ballivet-tkatchenko, C. Billard, and A. Revillon, Cationic metal nitrosyl complexes. IV. Polymerization of olefins with dinitrosyl iron complexes, Journal of Polymer Science: Polymer Chemistry Edition, vol.19, issue.7, p.1697, 1981.
DOI : 10.1002/pol.1981.170190710

M. F. Ruiz-lôpez, M. Loos, J. Goulon, C. R. Natoli, and D. Ballivet-tkatchenko, Structure and solvation of soluble [Fe(NO)2Lp] compounds - II, Physica B: Condensed Matter, vol.158, issue.1-3, p.200, 1989.
DOI : 10.1016/0921-4526(89)90253-6

V. G. Albano, A. Araneo, P. L. Bellon, G. Ciani, and M. Manassero, Stereochemistry of tetrahedral complexes of group VIII metals. Crystal and molecular structures of dinitrosylcarbonyltriphenylphosphineiron, Fe(NO)2(CO)(PPh3), and of dinitrosylbis(triphenylphosphine)iron, Fe(NO)2(PPh3)2, Journal of Organometallic Chemistry, vol.67, issue.3, p.413, 1974.
DOI : 10.1016/S0022-328X(00)88188-7

L. Versluis and T. Ziegler, The determination of molecular structures by density functional theory. The evaluation of analytical energy gradients by numerical integration, The Journal of Chemical Physics, vol.12, issue.1, p.322, 1988.
DOI : 10.1063/1.555605

K. Hedberg, L. Hedberg, K. Hagen, R. R. Ryan, and L. H. Jones, Structure and bonding in transition-metal carbonyls and nitrosyls. 2. Gas-phase electron diffraction reinvestigation of tricarbonylnitrosylcobalt, Inorganic Chemistry, vol.24, issue.18, p.2771, 1985.
DOI : 10.1021/ic00212a013

R. Fournier, J. Andzelm, and D. R. Salahub, Analytical gradient of the linear combination of Gaussian???type orbitals???local spin density energy, The Journal of Chemical Physics, vol.69, issue.11, p.6371, 1989.
DOI : 10.1139/v85-328

B. Delley, Analytic energy derivatives in the numerical local???density???functional approach, The Journal of Chemical Physics, vol.41, issue.11, p.7245, 1991.
DOI : 10.1016/0022-2852(81)90329-5

L. Fan and T. Ziegler, Nonlocal density functional theory as a practical tool in calculations on transition states and activation energies. Applications to elementary reaction steps in organic chemistry, Journal of the American Chemical Society, vol.114, issue.27, p.10890, 1992.
DOI : 10.1021/ja00053a027

L. Fan and T. Ziegler, Optimization of molecular structures by self???consistent and nonlocal density???functional theory, The Journal of Chemical Physics, vol.95, issue.10, p.7401, 1991.
DOI : 10.1016/0022-2860(74)85017-9

B. Beagley and D. G. , A re-evaluation of the molecular structure of iron pentacarbonyl, Journal of Molecular Structure, vol.22, issue.3, p.466, 1974.
DOI : 10.1016/0022-2860(74)85017-9

W. J. Pietro and W. J. Hehre, Molecular orbital theory of the properties of inorganic and organometallic compounds. 3.STO-3G basis sets for first- and second-row transition metals, Journal of Computational Chemistry, vol.12, issue.2, p.241, 1983.
DOI : 10.1007/978-1-4757-0961-2

2. K. Dobbs and W. J. Hehre, Molecular orbital theory of the properties of inorganic and organometallic compounds 5. Extended basis sets for first-row transition metals, Journal of Computational Chemistry, vol.29, issue.6, p.861, 1987.
DOI : 10.1007/978-1-4757-0961-2

J. Song and M. B. Hall, Theoretical studies of inorganic and organometallic reaction mechanisms. 7. Ab initio potential energy surfaces of carbonyl substitutions on six-coordinate trans-W(CO)4(NO)Cl and Re(CO)5Cl, Journal of the American Chemical Society, vol.115, issue.1, p.327, 1993.
DOI : 10.1021/ja00054a047

P. J. Hay and W. R. Wadt, effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg, The Journal of Chemical Physics, vol.67, issue.1, p.270, 1985.
DOI : 10.1063/1.433731

T. H. Dunning and P. J. Hay, Modern Theoretical Chemiltry, pp.1-28, 1976.

J. L. Rivail and D. Rinaldi, A quantum chemical approach to dielectric solvent effects in molecular liquids, Chemical Physics, vol.18, issue.1-2, p.233, 1976.
DOI : 10.1016/0301-0104(76)87050-4

D. Rinaldi, M. F. Ruiz-lôpez, and J. L. , SCF calculations on electrostatically solvated molecules using a deformable three axes ellipsoidal cavity, The Journal of Chemical Physics, vol.79, issue.2, p.834, 1983.
DOI : 10.1021/ja00504a009

R. R. Pappalardo, M. F. Ruiz-lôpez, E. Sânchez-marcos, D. Rinaldi, J. L. Rivai et al., Theoretical study of simple push-pull ethylenes in solution, Journal of Physical Organic Chemistry, vol.8, issue.3, p.141, 1991.
DOI : 10.1007/BF00549021

P. Decleva, G. Fronzoni, G. De-alti, and A. Lisini, Theoretical study of the electronic structure and photoelectron spectra of Ni(CO)4, Co(CO)3NO, Fe(CO)2(NO)2, MnCO(NO)3 and Cr(NO)4, Journal of Molecular Structure: THEOCHEM, vol.226, issue.3-4, p.265, 1991.
DOI : 10.1016/0166-1280(91)85007-T

R. Hoffmann, M. M. Chen, M. Elian, A. R. Rossi, and D. M. Mingos, Pentacoordinate nitrosyls, Inorganic Chemistry, vol.13, issue.11, p.2666, 1974.
DOI : 10.1021/ic50141a024

R. Hoffmann, M. M. Chen, and D. L. Thorn, Qualitative discussion of alternative coordination modes of diatomic ligands in transition metal complexes, Inorganic Chemistry, vol.16, issue.3, p.503, 1977.
DOI : 10.1021/ic50169a001

2. J. Jensen and R. F. Fenske, An investigation of Hartree-Fock calculations on some d 8 and d 10 transition metal nitrosyls, Theoretica Chimica Acta, vol.22, issue.3, p.241, 1978.
DOI : 10.1007/BF00549022

N. H. March, The Thomas-Fermi approximation in quantum mechanics, Advances in Physics, vol.3, issue.21, pp.1-98, 1957.
DOI : 10.1103/PhysRev.38.1612

P. Gombas, Die 8tati8tilchen Theorie deI Atomel und Ihre Anwendungen, 1949.

R. G. Parr and W. Yang, Denlity Functional Theory of Atoml and Moleculel, 1989.

C. Lee, W. Yang, and R. G. , Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density, Physical Review B, vol.20, issue.2, p.785, 1988.
DOI : 10.1103/PhysRevA.20.397

R. Colle and S. , Approximate calculation of the correlation energy for the closed shells, Theoretica Chimica Acta, vol.88, issue.4, p.329, 1975.
DOI : 10.1007/BF01028401

P. M. Gill, B. G. Johnson, J. A. Pople, and M. J. Frisch, The performance of the Becke???Lee???Yang???Parr (B???LYP) density functional theory with various basis sets, Chemical Physics Letters, vol.197, issue.4-5, p.499, 1992.
DOI : 10.1016/0009-2614(92)85807-M

Q. Zhao and R. G. , Local exchange-correlation functional: Numerical test for atoms and ions, Physical Review A, vol.23, issue.9, p.5320, 1992.
DOI : 10.1103/PhysRevB.23.5048

G. W. Pratt, as Found by the Slater Approximation to the Hartree-Fock Equations, Physical Review, vol.84, issue.6, p.1217, 1952.
DOI : 10.1093/mnras/84.8.592

D. E. Ellis and G. S. Painter, Computational methodl ln band theory, p.271, 1971.

G. S. Painter and D. E. Ellis, Electronic Band Structure and Optical Properties of Graphite from a Variational Approach, Physical Review B, vol.20, issue.12, p.4747, 1970.
DOI : 10.1103/PhysRevLett.20.1292

A. A. Frost, R. E. Kellogg, and E. C. , Local-Energy Method in Electronic Energy Calculations, Reviews of Modern Physics, vol.246, issue.2, p.313, 1960.
DOI : 10.1098/rsta.1953.0014

O. K. Andersen, Linear methods in band theory, Physical Review B, vol.2, issue.8, p.3060, 1975.
DOI : 10.1103/PhysRevB.2.883

J. B. Danese, ?? method. II. Numerical technique and results, The Journal of Chemical Physics, vol.15, issue.8, p.3071, 1974.
DOI : 10.1103/RevModPhys.45.22

E. J. Baerends and P. Ros, Self-consistent molecular Hartree???Fock???Slater calculations II. The effect of exchange scaling in some small molecules, Chemical Physics, vol.2, issue.1, p.52, 1973.
DOI : 10.1016/0301-0104(73)80060-6

O. Gunnarsson, J. Hanis, and R. O. Jones, Cluster calculations using muffin-tin orbitals, Journal of Physics C: Solid State Physics, vol.9, issue.14, p.2739, 1976.
DOI : 10.1088/0022-3719/9/14/012

O. Gunnarsson, J. Hanis, and R. O. Jones, Muffin-tin orbitals and the total energy of atomic clusters, Physical Review B, vol.7, issue.6, p.3027, 1977.
DOI : 10.1063/1.1704834

. Dans-cette-thèse, nous avons analysé le rôle des processus de diffusion multiple en spectroscopie EXAFS. Elle comporte un développement Iuéthodologique pour le calcul de spectres et une série d

U. Logiciel, MSXAS) a été écrit qui contient des routines générales pour calculer les tenues de diffusion multiple d'ordre quelconque. Ces calculs sont basés sur la théorie de la fonctionneHe de la densité (DFT)

. Enfin, les spectres EXAFS de quelques composés dinitrosyles de fer ont été analysés, Cette étude est complétée par des calculs ab initio et DFT de structures électroniques et géOInétriques