Zobrazeno 1 - 10 of 50 pro vyhledávání: '"M. Tadjeddine"'
1
Analysis of a nonlinear optical response of CN− ions adsorbed on metal electrode: tentative interpretation by means of ab initio molecular calculations
Autor: M. Tadjeddine, Jean-Pierre Flament
Publikováno v: Chemical Physics. 240:39-50
The electronic and vibrational properties of CN − adsorbed on M metals (M=Pt, Ag, Au) have been studied through different quantum calculations (SCF, MCSCF and DFT) of the MCN − and MNC − molecular ions; moreover the IR and Raman intensities hav
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::60d536ff81e26a0654570c62ae60cbec
https://doi.org/10.1016/s0301-0104(98)00371-1
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2
Investigation of the vibrational properties of CN- on Pt electrode by in situ visible-infrared sum frequency generation and functional density calculations
Autor: W. Q. Zheng, Abderrahmane Tadjeddine, Jean-Pierre Flament, M. Tadjeddine, André Peremans, Alain Le Rille
Publikováno v: Journal of the Chemical Society, Faraday Transactions. 92(20):3823-3828
The vibrational properties of CN– pseudohalide ions adsorbed on a Pt(110) single-crystal electrode in aqueous neutral solution are studied using in situ VIS–IR sum frequency generation (SFG) and compared to theoretical results obtained from densi
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d764d5c2f08282e50a7186713148255f
https://doi.org/10.1039/FT9969203823
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3
MCSCF calculations on the vibrational properties of CN− adsorbed on platinum
Autor: J.P. Flament, M. Tadjeddine
Publikováno v: Chemical Physics Letters. 238:193-198
The electronic and vibrational properties of CN − adsorbed on Pt electrodes have been studied through MCSCF calculations on the molecular ions PtCN − and PtNC − . The results are in good agreement with experimental results obtained in situ by t
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::19a023d523e39007913aedd4393a0f29
https://doi.org/10.1016/0009-2614(95)00358-4
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4
Determination of contracted atomic basis sets for the study of CN−; application to the MCSCF calculations of its spectroscopic constants
Autor: M. Tadjeddine, J.P. Flament
Publikováno v: Journal of Molecular Structure: THEOCHEM. 330:155-160
Contracted atomic basis sets have been constructed from ANOs in order to describe the ground and excited states of C and N and their anions. Application is given with the MCSCF calculation of the vibration frequency of CN − and of other spectroscop
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::76af5730172c47155e4ad2872d78acf5
https://doi.org/10.1016/0166-1280(94)03832-6
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5
Vibrational frequencies of simple sulfur oxides: ab initio SQM and MCSCF calculations; comparison
Autor: N. Rougeau, M. Tadjeddine, J.P. Flament
Publikováno v: Chemical Physics. 167:53-60
The values of the force constants and the vibrational frequencies of SO 2 and SO 3 have been computed through the scaled quantum mechanical (SQM) method and the mutliconfigurational self consistent field (MCSCF) procedure. In the SQM procedure, we ha
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::a06c7ae6fbb7f90c0d82de2c3ced1df8
https://doi.org/10.1016/0301-0104(92)80022-n
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6
Polarization functions for the calculations of polarizability and hyperpolarizability. Application to the helium atom and the hydrogen molecule
Autor: J.P. Flament, N. El Bakali Kassimi, M. Tadjeddine, G. Berthier, H.P. Gervais
Publikováno v: Journal of Molecular Structure: THEOCHEM. 254:177-189
In order to calculate polarizability and hyperpolarizability, field induced polarization functions are proposed. They are constructed from the first- and second-order perturbed hydrogenic functions, in which the hydrogenic scale factor ζ is determin
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::b2b493b01730f002543acf35b10a4ba4
https://doi.org/10.1016/0166-1280(92)80063-r
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9
SFG experiment and ab initio study of the chemisorption of CN- on low-index platinum surfaces
Autor: A. Le Rille, M. Tadjeddine, J.-P. Flament, Abderrahmane Tadjeddine
Publikováno v: Surface Science
Surface Science, Elsevier, 2006, 600 (10), pp.2138-2153
A dual analysis is proposed in order to have a better understanding of the adsorption of the cyanide ions on a platinum electrode. The SFG (Sum Frequency Generation) spectroscopy allows the in situ vibrational study and the SFG spectra of the CN −
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f463a8e25d8954a9ed4566343c0f5b31
https://hal.archives-ouvertes.fr/hal-00103228
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10
Ab initio interpretation of sum frequency generation spectra of 4-cyanopyridine adsorbed on Au(1 1 1)
Autor: Jean-Pierre Flament, M. Tadjeddine
Publikováno v: Chemical Physics
Chemical Physics, 2001, 265 (1), pp.27-46. ⟨10.1016/S0301-0104(01)00240-3⟩
Chemical Physics, Elsevier, 2001, 265 (1), pp.27-46. ⟨10.1016/S0301-0104(01)00240-3⟩
International audience; The sum frequency generation spectroscopy allows the in situ vibrational study of 4-cyanopyridine (4-CP) adsorbed on a gold electrode. Our (DFT, MP2, MP2 + SQM) calculations permit to propose: (1) the whole vibrational structu
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fec77e39e8f529a57424717cf5bc5453
https://hal-polytechnique.archives-ouvertes.fr/hal-00918613
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