Rays of positive electricity, Organic Mass Spectrometry J. Chem. Phys, vol.184, issue.1, p.56, 1921. ,
MOLPRO: A Package of Ab Initio Programmes, version 2006.1; University College Cardiff Consultants, Ltd, J. Phys. B Basch, P. Aped, S. Hoz, Chem. Phys. Lett. Theor. Chem. Acc. Acc. Chem. Res. J. Phys. Chem. A, vol.2257, issue.7385, p.16, 1983. ,
Photo-Ionisation Double de CH 3 NH 2 , de C 2 H 2 et de CH 3 Cl à l'aide du Rayonnement Synchrotron, 1993. ,
Organic Dications: Gas Phase Experiments and Theory in Concert, Angewandte Chemie International Edition in English, vol.26, issue.10, p.1321, 1989. ,
DOI : 10.1002/anie.198913211
Second order perturbation correction to CI energies by use of diagrammatic techniques: An improvement to the CIPSI algorithm, The Journal of Chemical Physics, vol.83, issue.4, p.1746, 1985. ,
DOI : 10.1063/1.449362
Double charge transfer spectroscopy of acetylene dication C2H22+ at vibrational resolution, Chemical Physics Letters, vol.342, issue.5-6, p.625, 2001. ,
DOI : 10.1016/S0009-2614(01)00636-4
Ab Initio Classical Trajectory Calculations of Acetylene Dication Dissociation, The Journal of Physical Chemistry A, vol.108, issue.3, p.468, 2004. ,
DOI : 10.1021/jp0365662
Butterfly C2H2++: New way for the decomposition of the acetylene dication, The Journal of Chemical Physics, vol.126, issue.4, p.44302, 2007. ,
DOI : 10.1063/1.2431642
URL : https://hal.archives-ouvertes.fr/hal-00693681
Butterfly structure: Signature of vibrational flopping in dissociative acetylene, The Journal of Chemical Physics, vol.127, issue.5, p.51101, 2007. ,
DOI : 10.1063/1.2769633
A theoretical study of acetylene: toward the complete characterization of the singlet ground state potential energy surface, Chemical Physics, vol.177, issue.1, p.69, 1993. ,
DOI : 10.1016/0301-0104(93)80177-B
calculations, The Journal of Chemical Physics, vol.124, issue.21, p.214305, 2006. ,
DOI : 10.1063/1.2187002
Vinylidene dissociation following the Auger-electron decay of inner-shell ionized acetylene, Physical Review A, vol.77, issue.4, p.44701, 2008. ,
DOI : 10.1103/PhysRevA.77.044701
Ylide dications: an examination of first- and second-row systems, Journal of the American Chemical Society, vol.108, issue.21, p.6545, 1986. ,
DOI : 10.1021/ja00281a018
Fission mechanisms of doubly charged organic molecular clusters, International Journal of Mass Spectrometry, vol.220, issue.2, p.99, 2002. ,
DOI : 10.1016/S1387-3806(02)00669-3
stage de 2e année de magistère de Chimie Physique d'Orsay, 1997. ,
Strong light fields coax intramolecular reactions on femtosecond time scales, The Journal of Chemical Physics, vol.121, issue.20, p.9765, 2004. ,
DOI : 10.1063/1.1819895
Fragmentation dynamics of the methanol dication, Chemical Physics Letters, vol.463, issue.1-3, p.42, 2008. ,
DOI : 10.1016/j.cplett.2008.08.019
Coulomb Explosions and Stability of Multiply Charged Ions in the Gas Phase, Angewandte Chemie International Edition, vol.43, issue.11, p.1329, 2004. ,
DOI : 10.1002/anie.200301728
HCN2+ dication spectroscopy: theoretical and experimental investigations, Chemical Physics, vol.309, issue.2-3, p.291, 2005. ,
DOI : 10.1016/j.chemphys.2004.09.026
URL : https://hal.archives-ouvertes.fr/hal-00693859
Theoretical study of the electronic states of, Journal of Physics B: Atomic, Molecular and Optical Physics, vol.31, issue.10, p.2163, 1998. ,
DOI : 10.1088/0953-4075/31/10/007
URL : https://hal.archives-ouvertes.fr/hal-00694265
Double photoionization and dication fragmentation of CF3I: Experiment and theory, The Journal of Chemical Physics, vol.128, issue.23, p.234303, 2008. ,
DOI : 10.1063/1.2937901
URL : https://hal.archives-ouvertes.fr/hal-00769334
Etude expérimentale et théorique des ions moléculaires doublement chargés formés par la double photoionisation de valence, 1997. ,
VUV photoabsorption in CF3X (X=Cl, Br, I) fluoro-alkanes, Chemical Physics, vol.323, issue.2-3, p.313, 2006. ,
DOI : 10.1016/j.chemphys.2005.09.040
URL : https://hal.archives-ouvertes.fr/in2p3-00086832
Quantum chemistry of the excited state: 2005 overview, Journal of Molecular Structure: THEOCHEM, vol.729, issue.1-2, p.99, 2005. ,
DOI : 10.1016/j.theochem.2005.03.020
An application of second and third-order n-electron valence state perturbation theory to the calculation of the vertical electronic spectrum of furan, Chemical Physics Letters, vol.426, issue.4-6, p.445, 2006. ,
DOI : 10.1016/j.cplett.2006.06.009
Molecular Quantum Mechanics, 2005. ,
Transition dipole strength of eumelanin, Physical Review E, vol.76, issue.2, p.21915, 2007. ,
DOI : 10.1103/PhysRevE.76.021915
Photodissociation Dynamics, 1993. ,
Density-Functional Theory for Time-Dependent Systems, Physical Review Letters, vol.52, issue.12, pp.997-022513, 1984. ,
DOI : 10.1103/PhysRevLett.52.997
Comment on ???Critique of the foundations of time-dependent density-functional theory???, Physical Review A, vol.78, issue.1, p.16501, 2008. ,
DOI : 10.1103/PhysRevA.78.016501
A theoretical investigation of valence and Rydberg electronic states of acrolein, The Journal of Chemical Physics, vol.119, issue.23, p.12323, 2003. ,
DOI : 10.1063/1.1625363
Toward reliable density functional methods without adjustable parameters: The PBE0 model, The Journal of Chemical Physics, vol.110, issue.13, p.6158, 1999. ,
DOI : 10.1063/1.478522
Perturbative triple excitation corrections to coupled cluster singles and doubles excitation energies, The Journal of Chemical Physics, vol.105, issue.4, p.1451, 1996. ,
DOI : 10.1063/1.472007
Coupled-cluster theory in quantum chemistry, Reviews of Modern Physics, vol.79, issue.1, p.291, 2007. ,
DOI : 10.1103/RevModPhys.79.291
Multi-reference averaged quadratic coupled-cluster method: a size-extensive modification of multi-reference CI, Chemical Physics Letters, vol.214, issue.5, p.481, 1993. ,
DOI : 10.1016/0009-2614(93)85670-J
A many???body approach to the vibrational structure in molecular electronic spectra. II. Application to nitrogen, carbon monoxide, and formaldehyde, The Journal of Chemical Physics, vol.64, issue.2, p.612, 1976. ,
DOI : 10.1063/1.432251
Application des "équations de mouvement, 1981. ,
Ab initio CI study and vibronic analysis of the photoelectron spectra of formaldoxime, Chemical Physics Letters, vol.109, issue.5, p.492, 1984. ,
DOI : 10.1016/0009-2614(84)80350-4
Contribution théorique à la spectroscopie de molécules triatomiques, 2001. ,
:?? ab Initio Calculations and Simulations of the He I Photoelectron Spectrum, The Journal of Physical Chemistry A, vol.104, issue.21, p.4936, 2000. ,
DOI : 10.1021/jp993931+
Potential energy functions of the X?????2B1, ?????2B2, B?????2A1, and C?????2A2 states of Cl2O+ and the X?????1A1 state of Cl2O: Franck???Condon simulations of photoelectron bands of Cl2O which include anharmonicity, The Journal of Chemical Physics, vol.118, issue.9, p.4025, 2003. ,
DOI : 10.1063/1.1554271
Theoretical Study of the Electronic Gas-Phase Spectrum of Glycine, Alanine, and Related Amines and Carboxylic Acids, The Journal of Physical Chemistry A, vol.109, issue.7, p.1430, 2005. ,
DOI : 10.1021/jp045697f
Molecular calculations of excitation energies and (hyper)polarizabilities with a statistical average of orbital model exchange-correlation potentials, The Journal of Chemical Physics, vol.112, issue.3, p.1344, 2000. ,
DOI : 10.1063/1.480688
Electronic excitations of fluoroethylenes, The Journal of Chemical Physics, vol.126, issue.4, p.44306, 2007. ,
DOI : 10.1063/1.2428296
Computational Chemistry -Review of Current Trends, World Scientific, p.62, 1997. ,
An MRD-CI study of the vertical 1(??,??*) V???N transition of ethylene using an AO basis with optimized Rydderg nd?? species and two se, Chemical Physics, vol.36, issue.1, p.97, 1979. ,
DOI : 10.1016/0301-0104(79)85107-1
Electron Spectroscopy for Atoms, Molecules and Condensed Matter Conférence Nobel, 1981. ,
Surface science done at third generation synchrotron radiation facilities, Surface Science, vol.500, issue.1-3, p.605, 2002. ,
DOI : 10.1016/S0039-6028(01)01584-9
A high resolution ESCA instrument with X-ray monochromator for gases and solids, Journal of Electron Spectroscopy and Related Phenomena, vol.2, issue.4, p.405, 1973. ,
DOI : 10.1016/0368-2048(73)80032-5
Near edge X-ray absorption fine structure spectroscopy as a tool to probe electronic and structural properties of thin organic films and liquids, Chem. Soc. Rev., vol.137, issue.140, p.1244, 2006. ,
DOI : 10.1039/B509853J
Furan and some selected derivatives A valence shell spectroscopic study by photon and electron impact methods, 2003. ,
Spectroscopie électronique de couches internes de molécules cyanées, 1996. ,
Power Series Representation of Generalized Oscillator Strengths, The Journal of Chemical Physics, vol.43, issue.12, p.4479, 1965. ,
DOI : 10.1063/1.1696720
Limiting slope of the generalized oscillator strength vs momentum transfer curve, The Journal of Chemical Physics, vol.71, issue.4, p.1593, 1979. ,
DOI : 10.1063/1.438486
Generalized Oscillator Strength for 11S???21P Transition of Helium. Theory of Limiting Oscillator Strengths, The Journal of Chemical Physics, vol.50, issue.4, p.1829, 1969. ,
DOI : 10.1063/1.1671279
?? state of CO: Momentum transfer dependence and vibrational structure, The Journal of Chemical Physics, vol.101, issue.12, p.10429, 1994. ,
DOI : 10.1063/1.467923
K shell excitation of nitrogen and carbon monoxide by electron impact, Chemical Physics Letters, vol.7, issue.2, p.161, 1970. ,
DOI : 10.1016/0009-2614(70)80275-5
-shell electron-energy-loss spectra of the fluoroethenes and 1,3-perfluorobutadiene, Physical Review A, vol.36, issue.4, p.1683, 1987. ,
DOI : 10.1103/PhysRevA.36.1683
URL : https://hal.archives-ouvertes.fr/hal-00571745
Accurate calculation of core-electron binding energies: Multireference perturbation treatment, The Journal of Chemical Physics, vol.121, issue.16, p.7586, 2004. ,
DOI : 10.1063/1.1799911
Thermodynamic interpretation of chemical shifts in core-electron binding energies, Journal of the American Chemical Society, vol.92, issue.7, p.1863, 1970. ,
DOI : 10.1021/ja00710a012
Edge of the Nitrogen Molecule, Physical Review, vol.178, issue.1, p.80, 1969. ,
DOI : 10.1103/PhysRev.178.80
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen, The Journal of Chemical Physics, vol.90, issue.2, p.1007, 1989. ,
DOI : 10.1063/1.456153
Density???functional calculation of core???electron binding energies of C, N, O, and F, The Journal of Chemical Physics, vol.103, issue.5, p.1842, 1995. ,
DOI : 10.1063/1.469758
Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. (II). Confirmation with a total of seventy-six cases, Chemical Physics, vol.216, issue.1-2, p.91, 1997. ,
DOI : 10.1016/S0301-0104(97)81400-0
DFT calculation of core-electron binding energies, Journal of Electron Spectroscopy and Related Phenomena, vol.133, issue.1-3, p.69, 2003. ,
DOI : 10.1016/j.elspec.2003.08.001
Multiconfiguration wave functions for highly excited states by the generalized brillouin theorem method, International Journal of Quantum Chemistry, vol.13, issue.S10, p.91, 1976. ,
DOI : 10.1002/qua.560100809
Etude ab initio du spectre d'excitation en couche interne du cyclopropane, 2002. ,
Spectroscopic analysis of small organic molecules: A comprehensive near-edge x-ray-absorption fine-structure study of C6-ring-containing molecules, The Journal of Chemical Physics, vol.124, issue.3, p.34302, 2006. ,
DOI : 10.1063/1.2139674
A comprehensive photoabsorption, photoionization, and shake-up excitation study of the C???1s cross section of benzene, The Journal of Chemical Physics, vol.113, issue.17, p.7362, 2000. ,
DOI : 10.1063/1.1290029
StoBe (Stockholm-Berlin), a modified version of the DFT-LCGTO program package deMon by, 2005. ,
Core-hole Hamiltonians and corrected equivalent core model for systems with equivalent atoms, The Journal of Chemical Physics, vol.119, issue.23, p.12138, 2003. ,
DOI : 10.1063/1.1626116
???2?? excitation and deexcitation spectra of the NO molecule, The Journal of Chemical Physics, vol.106, issue.10, p.4038, 1997. ,
DOI : 10.1063/1.473137
ions with a core hole, Physical Review A, vol.76, issue.4, p.42511, 2007. ,
DOI : 10.1103/PhysRevA.76.042511
Single-photon core-valence double ionization of molecular oxygen, Physical Review A, vol.78, issue.2, p.23409, 2008. ,
DOI : 10.1103/PhysRevA.78.023409
Inner-shell ionizations and satellites studied by the open-shell reference symmetry-adapted cluster/symmetry-adapted cluster configuration-interaction method, The Journal of Chemical Physics, vol.124, issue.5, p.54110, 2006. ,
DOI : 10.1063/1.2162892
Carbon 1s photoelectron spectroscopy of CF4 and CO: Search for chemical effects on the carbon 1s hole-state lifetime, The Journal of Chemical Physics, vol.116, issue.23, p.10221, 2002. ,
DOI : 10.1063/1.1476933
Application of the local self-consistent-field method to core-ionized and core-excited molecules, polymers, and proteins: True orthogonality between ground and excited states, The Journal of Chemical Physics, vol.117, issue.9, p.4119, 2002. ,
DOI : 10.1063/1.1496462
A screened static-exchange potential for core electron excitations, Chemical Physics, vol.263, issue.2-3, p.231, 2001. ,
DOI : 10.1016/S0301-0104(00)00322-0
Excited States of H2O using improved virtual orbitals, Chemical Physics Letters, vol.3, issue.6, p.414, 1969. ,
DOI : 10.1016/0009-2614(69)80154-5
Relativistic four-component static-exchange approximation for core-excitation processes in molecules, Physical Review A, vol.73, issue.2, p.22501, 2006. ,
DOI : 10.1103/PhysRevA.73.022501
Characterization of the Chemisorption of Methylsilane on a Au(1,1,1) Surface from the Silicon K- and L-Edge Spectra:??? A Theoretical Study Using the Four-Component Static Exchange Approximation, The Journal of Physical Chemistry C, vol.111, issue.37, p.13846, 2007. ,
DOI : 10.1021/jp0717084
X-ray absorption spectra from the resonant-convergent first-order polarization propagator approach, Physical Review A, vol.74, issue.4, p.42722, 2006. ,
DOI : 10.1103/PhysRevA.74.042722
Efficient methods for solving the open-shell scf problem and for obtaining an initial guess. The ???one-hamiltonian??? and the ???partial scf??? methods, Chemical Physics Letters, vol.74, issue.3, p.490, 1980. ,
DOI : 10.1016/0009-2614(80)85259-6
Density functional computations for inner-shell excitation spectroscopy, Chemical Physics Letters, vol.262, issue.6, p.729, 1996. ,
DOI : 10.1016/S0009-2614(96)01125-6
Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. (III). Extension to open-shell molecules, Chemical Physics, vol.216, issue.1-2, p.99, 1997. ,
DOI : 10.1016/S0301-0104(97)81401-2
Orca-an ab initio, DFT and semiempirical Electronic Structure Package, Max- Planck Institut für Bioanorganische Chemie, 2007. ,
Isotope effects in liquid water probed by x-ray Raman spectroscopy, Physical Review B, vol.76, issue.2, p.24202, 2007. ,
DOI : 10.1103/PhysRevB.76.024202
X-ray Absorption Spectroscopy Study of the Hydrogen Bond Network in the Bulk Water of Aqueous Solutions, The Journal of Physical Chemistry A, vol.109, issue.27, p.5995, 2005. ,
DOI : 10.1021/jp050413s
X-ray Absorption Spectroscopy Measurements of Liquid Water, The Journal of Physical Chemistry B, vol.109, issue.28, p.13835, 2005. ,
DOI : 10.1021/jp052046q
Advances in Quantum Chemistry, p.1, 1972. ,
Hybrid exchange-correlation functional for core, valence, and Rydberg excitations: Core-valence-Rydberg B3LYP, The Journal of Chemical Physics, vol.125, issue.6, p.64109, 2006. ,
DOI : 10.1063/1.2227379
Time-dependent density functional theory calculations for core-excited states: Assessment of standard exchange-correlation functionals and development of a novel hybrid functional, The Journal of Chemical Physics, vol.124, issue.9, p.94105, 2006. ,
DOI : 10.1063/1.2173987
Extension of the Core-Valence-Rydberg B3LYP Functional to Core-Excited-State Calculations of Third-Row Atoms, Journal of Chemical Theory and Computation, vol.3, issue.4, p.1295, 2007. ,
DOI : 10.1021/ct600368f
An ab initio study of the satellite structure in the heteroatom core ionization of furan, pyrrole and thiophene, Chemical Physics, vol.90, issue.3-4, p.231, 1984. ,
DOI : 10.1016/0301-0104(84)85322-7
2h-1p Cl calculations of ionization potentials of small molecules: Corrections to the koopmans theorem, Chemical Physics, vol.97, issue.1, p.95, 1985. ,
DOI : 10.1016/0301-0104(85)87081-6
2p excitation spectra of transition metal compounds as a probe of local electronic structure: A theoretical determination, Chemical Physics, vol.168, issue.1, p.51, 1992. ,
DOI : 10.1016/0301-0104(92)80108-8
Many-body calculation of the core hole spectrum of PdN2, Chemical Physics, vol.164, issue.1, p.73, 1992. ,
DOI : 10.1016/0301-0104(92)87130-2
Many-body calculation of the XPS core hole spectra of NiN2, Chemical Physics, vol.160, issue.3, p.341, 1992. ,
DOI : 10.1016/0301-0104(92)80001-C
Density functional calculations of excitation energies and oscillator strengths for and excitations and ionization potentials in carbonyl containing molecules, Chemical Physics, vol.191, issue.1-3, p.141, 1995. ,
DOI : 10.1016/0301-0104(94)00347-D
Valence and core photoionization dynamics of acetylene by TD-DFT continuum approach, Chemical Physics, vol.298, issue.1-3, p.141, 2004. ,
DOI : 10.1016/j.chemphys.2003.11.012
X-ray Absorption Spectroscopy of Titanium Oxide by Time Dependent Density Functional Calculations, The Journal of Physical Chemistry B, vol.110, issue.20, p.9899, 2006. ,
DOI : 10.1021/jp057353a
Theoretical study on the circular dichroism in core and valence photoelectron angular distributions of camphor enantiomers, The Journal of Chemical Physics, vol.124, issue.2, p.24326, 2006. ,
DOI : 10.1063/1.2150438
Time dependent density functional study of the photoionization dynamics of SF6, The Journal of Chemical Physics, vol.124, issue.11, p.114306, 2006. ,
DOI : 10.1063/1.2178799
General atomic and molecular electronic structure system, Journal of Computational Chemistry, vol.115, issue.11, p.1347, 1993. ,
DOI : 10.1002/jcc.540141112
Open???shell restricted Hartree???Fock perturbation theory: Some considerations and comparisons, The Journal of Chemical Physics, vol.100, issue.10, p.7400, 1994. ,
DOI : 10.1063/1.466883
On the convergence of Z-averaged perturbation theory, The Journal of Chemical Physics, vol.128, issue.7, p.74107, 2008. ,
DOI : 10.1063/1.2828523
On the energy invariance of open???shell perturbation theory with respect to unitary transformations of molecular orbitals, The Journal of Chemical Physics, vol.105, issue.3, p.1060, 1996. ,
DOI : 10.1063/1.471951
Multireference perturbation configuration interaction V. Third-order energy contributions in the M???ller?Plesset and Epstein?Nesbet partitions, Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), vol.107, issue.5, p.313, 2002. ,
DOI : 10.1007/s00214-002-0336-z
Quantum Theory of Many-Particle Systems. I. Physical Interpretations by Means of Density Matrices, Natural Spin-Orbitals, and Convergence Problems in the Method of Configurational Interaction, Physical Review, vol.97, issue.6, p.1474, 1955. ,
DOI : 10.1103/PhysRev.97.1474
Core???Electron Binding Energies and Slater Atomic Shielding Constants, The Journal of Chemical Physics, vol.55, issue.1, p.95, 1971. ,
DOI : 10.1063/1.1675565
Doppler Splitting of In-Flight Auger Decay of Dissociating Oxygen Molecules: The Localization of Delocalized Core Holes, Physical Review Letters, vol.84, issue.13, p.2826, 2000. ,
DOI : 10.1103/PhysRevLett.84.2826
Isotope-induced partial localization of core electrons in the homonuclear molecule N2, Nature, vol.137, issue.7059, p.711, 2005. ,
DOI : 10.1103/PhysRevA.66.022708
Localized and delocalized 1s core-holes in DFT calculations, Journal of Electron Spectroscopy and Related Phenomena, vol.159, issue.1-3, p.94, 2007. ,
DOI : 10.1016/j.elspec.2007.01.005
Manifestations of Symmetry Breaking in Self-consistent Field Electronic Structure Calculations, The Journal of Physical Chemistry A, vol.107, issue.43, p.9160, 2003. ,
DOI : 10.1021/jp0224665
A generalized multistructural wave function, The Journal of Chemical Physics, vol.99, issue.2, p.1207, 1993. ,
DOI : 10.1063/1.465364
The Jahn?Teller Effect, 1972. ,
Multistate vibronic coupling effects in the K-shell excitation spectrum of ethylene: Symmetry breaking and core-hole localization, The Journal of Chemical Physics, vol.106, issue.11, p.4415, 1997. ,
DOI : 10.1063/1.473488
Spectroscopie Atomique Instrumentation et structures atomiques, 2006. ,
Accurate and approximate calculations of Franck???Condon intensities in the carbon 1s photoelectron spectrum of methane, The Journal of Chemical Physics, vol.112, issue.18, p.7979, 2000. ,
DOI : 10.1063/1.481398
model potential method. Main group elements, The Journal of Chemical Physics, vol.86, issue.4, p.2132, 1987. ,
DOI : 10.1063/1.452111
Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. Twelve test cases and application to three C2H4O2 isomers, Chemical Physics Letters, vol.249, issue.5-6, p.491, 1996. ,
DOI : 10.1016/0009-2614(95)01442-X
Gaussian Basis Functions for Use in Molecular Calculations. III. Contraction of (10s6p) Atomic Basis Sets for the First???Row Atoms, The Journal of Chemical Physics, vol.55, issue.2, p.716, 1971. ,
DOI : 10.1063/1.1676139
Accurate molecular integrals and energies using combined plane wave and Gaussian basis sets in molecular electronic structure theory, The Journal of Chemical Physics, vol.116, issue.18, p.7795, 2002. ,
DOI : 10.1063/1.1467901
Gaussian basis sets for use in correlated molecular calculations. IV. Calculation of static electrical response properties, The Journal of Chemical Physics, vol.100, issue.4, p.2975, 1994. ,
DOI : 10.1063/1.466439
Gaussian basis sets for use in correlated molecular calculations. V. Core???valence basis sets for boron through neon, The Journal of Chemical Physics, vol.103, issue.11, p.4572, 1995. ,
DOI : 10.1063/1.470645
Vibrational structure in inner shell photoionization of molecules, Journal of Physics B: Atomic, Molecular and Optical Physics, vol.37, issue.12, p.89, 2004. ,
DOI : 10.1088/0953-4075/37/12/R01
Potential energy surfaces and dynamics in core???ionized and core???excited states, The Journal of Chemical Physics, vol.103, issue.2, p.698, 1995. ,
DOI : 10.1063/1.470104
Theoretical aspects of the core and valence ionized states of CO 2, Chemical Physics, vol.23, issue.3, p.429, 1977. ,
DOI : 10.1016/0301-0104(77)85067-2
) by mass spectrometry, The Journal of Chemical Physics, vol.101, issue.9, p.7548, 1994. ,
DOI : 10.1063/1.468249
Applied Many-Body Methods in Spectroscopy and Electronic Structure, 1992. ,
X-ray absorption and resonant Auger spectroscopy of O2 in the vicinity of the O 1s?????* resonance: Experiment and theory, The Journal of Chemical Physics, vol.128, issue.6, p.64304, 2008. ,
DOI : 10.1063/1.2831920
The ab-initio simulation of auger spectra, Journal of Electron Spectroscopy and Related Phenomena, vol.76, p.47, 1995. ,
DOI : 10.1016/0368-2048(95)02408-5
Direct configuration interaction and multiconfigurational self-consistent-field method for multiple active spaces with variable occupations. I. Method, The Journal of Chemical Physics, vol.119, issue.18, p.9364, 2003. ,
DOI : 10.1063/1.1615954
Direct configuration interaction and multiconfigurational self-consistent-field method for multiple active spaces with variable occupations. II. Application to oxoMn(salen) and N2O4, The Journal of Chemical Physics, vol.119, issue.18, p.9377, 2003. ,
DOI : 10.1063/1.1615955
photoelectron spectra of HCCH and DCCD, Physical Review A, vol.63, issue.1, p.12506, 2000. ,
DOI : 10.1103/PhysRevA.63.012506
Simulation ab initio de spectres d'excitation en couche interne : cas de la striazine, 2003. ,
Experimental studies of the core excitation of imidazole, 4,5-dicyanoimidazole, and s-triazine, The Journal of Physical Chemistry, vol.97, issue.26, p.6859, 1993. ,
DOI : 10.1021/j100128a019
Inexpensive determinations of valence virtual MOs for CI calculations, Chemical Physics, vol.107, issue.2-3, p.361, 1986. ,
DOI : 10.1016/0301-0104(86)85014-5
Theoretical study of the radiative properties of the A1??-X1??+ system of the GeO molecule, Journal of Quantitative Spectroscopy and Radiative Transfer, vol.54, issue.6, p.1027, 1995. ,
DOI : 10.1016/0022-4073(95)00122-2
URL : https://hal.archives-ouvertes.fr/hal-00880745
Toward Quantitative Prediction of Molecular Fluorescence Quantum Efficiency:?? Role of Duschinsky Rotation, Journal of the American Chemical Society, vol.129, issue.30, p.9333, 2007. ,
DOI : 10.1021/ja067946e
Isotopic effects in water dication fragmentation, Journal of Physics B: Atomic, Molecular and Optical Physics, vol.38, issue.14, p.233, 2005. ,
DOI : 10.1088/0953-4075/38/14/L01
URL : https://hal.archives-ouvertes.fr/hal-00110406
Etude de l'ionisation et de la dissociation d'H2O induites par collision avec des ions multichargés rapides, 2006. ,
Combined density functional/polarizable continuum model study of magnetochiral birefringence: Can theory and experiment be brought to agreement?, The Journal of Chemical Physics, vol.125, issue.23, p.234105, 2006. ,
DOI : 10.1063/1.2404661
Classical and quantum studies of the photodissociation of a HX (X=Cl,F) molecule adsorbed on ice, The Journal of Chemical Physics, vol.127, issue.16, p.164717, 2007. ,
DOI : 10.1063/1.2799519
URL : https://hal.archives-ouvertes.fr/hal-00880776