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
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
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
Re'!), pp.864-871, 1964. ,
Self-Consistent Equations Including Exchange and Correlation Effects, Physical Review, vol.119, issue.4A, p.1133, 1965. ,
DOI : 10.1103/PhysRev.119.1153
???? ?????????? ?????????????????????????? ?????????????????????????? ??????????????, ???????????? ???????????????????????????????? ?????????????????? ????????????-????????, Acta Physica Academiae Scientiarum Hungaricae, vol.II, issue.3-4, p.263, 1954. ,
DOI : 10.1007/BF03156228
Ad'!), Quantum Chem, vol.6, issue.1, 1972. ,
The Self-Consistent Field for Molecules and SoUds, 1914. ,
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
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
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
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
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 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
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
C: Sofid State Phys, Phys. Rev. A, vol.17, pp.3355-312842, 1984. ,
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
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
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
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
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
Local Density Approximations in Quantum Chemistry and SoUd State Physics, p.333, 1984. ,
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
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
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
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
ground state, Physical Review B, vol.126, issue.6, p.2858, 1977. ,
DOI : 10.1103/PhysRev.126.1470
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
???transition element atoms, The Journal of Chemical Physics, vol.467, issue.7, p.3316, 1978. ,
DOI : 10.1016/0038-1098(77)91185-1
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
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
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
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
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
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
Correlation Effects in Atoms, Physical Review, vol.5, issue.2, p.684, 1963. ,
DOI : 10.1016/0022-2852(61)90059-5
Exchange- and Correlation-Energy Calculations in Finite Systems, Physical Review A, vol.1, issue.4, p.1375, 1975. ,
DOI : 10.1063/1.1732596
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
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
Correlation energies in the spin-density functional formalism, Theoretica Chimica Acta, vol.50, issue.1, p.29, 1980. ,
DOI : 10.1007/BF00551408
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
Zur Theorie der Kernmassen, Zeitschrift f???r Physik, vol.96, issue.7-8, p.431, 1935. ,
DOI : 10.1007/BF01337700
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
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
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
Scattered-Wave Theory of the Chemical Bond, Ad'IJ. Quantum Ghem, vol.7, p.143, 1973. ,
DOI : 10.1016/S0065-3276(08)60561-4
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
Folia Chimica Theoretica Latina, p.47, 1981. ,
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
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
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
Ion, Physical Review, vol.157, issue.1, p.28, 1969. ,
DOI : 10.1103/PhysRev.157.570
Nonintegral Occupation Numbers in Transition Atoms in Crystals, Physical Review, vol.8, issue.3, p.672, 1969. ,
DOI : 10.1103/PhysRev.157.632
Cluster Method for Polyatomic Molecules and Solids, Physical Review B, vol.123, issue.3, p.844, 1972. ,
DOI : 10.1103/PhysRev.123.1219
Wave Functions in a Periodic Potential, Physical Review, vol.51, issue.10, p.846, 1937. ,
DOI : 10.1103/PhysRev.51.129
Quantum Theory of Molecules and Solidl!, 1965. ,
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
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
?? equation, The Journal of Chemical Physics, vol.62, issue.3, p.1122, 1975. ,
DOI : 10.1063/1.1675227
?? theory, The Journal of Chemical Physics, vol.11, issue.8, p.3396, 1979. ,
DOI : 10.1007/BF02401406
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
A tomic Structure Calculations, 1963. ,
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
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
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
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
``Multiple???Scattering'' Model for Polyatomic Molecules, The Journal of Chemical Physics, vol.6, issue.8, p.3085, 1966. ,
DOI : 10.1080/14786436308207312
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
Multiple scattering theory in condensed materials, Advances in Physics, vol.1, issue.89, p.69, 1972. ,
DOI : 10.1088/0370-1328/86/2/311
Low-Energy Electron Diffraction, Academie, 1974. ,
DOI : 10.1007/978-1-4684-8777-0_7
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
???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
Polarized Electron8 in Surface PhY8ic8, World Scientific, p.125, 1985. ,
Multichannel multiple-scattering theory with general potentials, Physical Review B, vol.21, issue.4, p.1944, 1990. ,
DOI : 10.1103/PhysRevB.21.3222
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
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
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
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
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
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
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
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
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
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
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
C: Salid State PhY8, p.919, 1980. ,
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
Revue Phy8, Appl, vol.15, p.1079, 1980. ,
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
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
Single-scattering theory of x-ray absorption, Physical Review B, vol.14, issue.10, p.6489, 1983. ,
DOI : 10.1103/PhysRevB.14.4420
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
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
C: Solid State PhY8, p.1845, 1986. ,
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
Transition Metal Oxides, Stud. ln Surf. Sci. Catal, vol.45, 1989. ,
Catalysis, Science and Technol, vol.6, p.227, 1984. ,
Aerogels and related porous materials, Chemical Reviews, vol.89, issue.4, p.765, 1989. ,
DOI : 10.1021/cr00094a003
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
using XANES spectroscopy, Journal of Applied Crystallography, vol.19, issue.5, p.331, 1986. ,
DOI : 10.1107/S0021889886089276
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
XANES and EXAFS study of titanium alkoxides, Inorganic Chemistry, vol.27, issue.18, p.3166, 1988. ,
DOI : 10.1021/ic00291a024
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
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
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
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
-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
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
Intramolecular redox equilibriums of cobalt-nitrosyl complexes, Journal of the American Chemical Society, vol.93, issue.7, p.1788, 1971. ,
DOI : 10.1021/ja00736a041
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
Modern Theoretical Chemiltry, pp.1-28, 1976. ,
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
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
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
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
Pentacoordinate nitrosyls, Inorganic Chemistry, vol.13, issue.11, p.2666, 1974. ,
DOI : 10.1021/ic50141a024
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
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
The Thomas-Fermi approximation in quantum mechanics, Advances in Physics, vol.3, issue.21, pp.1-98, 1957. ,
DOI : 10.1103/PhysRev.38.1612
Die 8tati8tilchen Theorie deI Atomel und Ihre Anwendungen, 1949. ,
Denlity Functional Theory of Atoml and Moleculel, 1989. ,
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
Approximate calculation of the correlation energy for the closed shells, Theoretica Chimica Acta, vol.88, issue.4, p.329, 1975. ,
DOI : 10.1007/BF01028401
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
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
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
Computational methodl ln band theory, p.271, 1971. ,
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
Local-Energy Method in Electronic Energy Calculations, Reviews of Modern Physics, vol.246, issue.2, p.313, 1960. ,
DOI : 10.1098/rsta.1953.0014
Linear methods in band theory, Physical Review B, vol.2, issue.8, p.3060, 1975. ,
DOI : 10.1103/PhysRevB.2.883
?? method. II. Numerical technique and results, The Journal of Chemical Physics, vol.15, issue.8, p.3071, 1974. ,
DOI : 10.1103/RevModPhys.45.22
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
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
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
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 ,
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) ,
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 ,