Olivier Quinet

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• Projects
• Publications

Projects

• Molecular collisions

  Simulations of molecular collisions within the electron nuclear dynamics (END) framework. Total differential cross sections and integral cross sections as well as fragmentation can be obtained from this approach.
• Non-linear optics

  We develop computational procedures to characterize linear and non-linear optical properties of molecules. On the one hand, precise responses are obtained for small systems and the other hand, structure/properties relationships are assessed for systems of greater size for NLO applications.
• Vibrational spectroscopies

  We develop theoretical and computational methods to simulate at the quantum level vibrational spectrum for Raman and hyper-Raman spectroscopies.

Publications

1. 2005

   TDHF evaluation of the dipole-quadrupole polarizability and its geometrical derivatives, in Journal of chemical theory and computation, volume 1, issue 3, pp. 444-452
   Olivier QUINET, Vincent LIEGEOIS, Benoit CHAMPAGNE
2. 2005

   Vibrational Raman optical activity as a mean for revealing the helicity of oligosilanes: a quantum chemical investigation, in Journal of chemical physics, volume 122, pp. 214304-8
   Vincent LIEGEOIS, Olivier QUINET, Benoit CHAMPAGNE
3. 2005

   Polarizability and second hyperpolarizability of open-shell pi-conjugated compounds from spin projection method calculations, in Chemical physics letters, volume 407, pp. 372-378
   Benoit CHAMPAGNE, Edith BOTEK, Olivier QUINET, Masayoshi NAKANO, Ryohei KISHI, Tomoshige NITTA, Kizashi YAMAGUCHI
4. 2004

   Polarization effects of the hyper-Raman spectra of carbon tetrachloride: a joint experimental-theoretical study, in Journal of chemical physics, volume 121, issue 10, pp. 4705-4710
   Olivier QUINET, Benoit CHAMPAGNE, Vincent RODRIGUEZ
5. 2004

   Ab initio investigation of the vibrational hyper-Raman spectra of ethylene, ethane, and dimethyl ether, in Theoretical chemistry accounts, volume 111, pp. 390-394
   Olivier QUINET, Benoit CHAMPAGNE
6. 2004

   Second-order nonlinear optical coefficient of polyphosphazene-based materials: a theoretical study, in Journal of chemical physics, volume 120, issue 19, pp. 9401-9409
   Denis JACQUEMIN, Olivier QUINET, Benoit CHAMPAGNE, Jean-Marie ANDRÉ
7. 2003

   Zero-point vibrational averaging correction for second harmonic generation in para-nitroaniline, in Journal of molecular structure (Theochem), volume 633, pp. 199-2073
   Olivier QUINET, Benoit CHAMPAGNE, Bernard KIRTMAN
8. 2003

   Analytical time-dependent Hartree-Fock evaluation of the dynamic zero-point vibrationally averaged (ZPVA) first hyperpolarizability, in Journal of chemical physics, volume 118, issue 2, pp. 505-513
   Olivier QUINET, Bernard KIRTMAN, Benoit CHAMPAGNE
9. 2003

   Analytical time-dependent Hartree-Fock schemes for the evaluation of the hyper-Raman intensities: errata, in Journal of chemical physics, volume 118, issue 12, pp. 5692
   Olivier QUINET, Benoit CHAMPAGNE
10. 2002

    Investigation of the frequency-dispersion effects on the Raman spectra of small polyenes, in International journal of quantum chemistry, volume 89, pp. 341-348
    Olivier QUINET, Benoit CHAMPAGNE
11. 2002

    Erratum - Analytical TDHF second derivatives of dynamic electronic polarizability with respect to nuclear coordinates: application to the dynamic ZPVA correction, in Journal of computational chemistry, volume 23, pp. 1495-1496
    Olivier QUINET, Benoit CHAMPAGNE, Bernard KIRTMAN
12. 2002

    Analytical time-dependent Hartree-Fock schemes for the evaluation of the hyper-Raman intensities, in Journal of chemical physics, volume 117, issue 6, pp. 2481-2488
    Olivier QUINET, Benoit CHAMPAGNE
13. 2002

    Analytical TDHF second derivatives of dynamic electronic polarizability with respect to nuclear coordinates: application to the dynamic ZPVA correction: erratum, in Journal of computational chemistry, volume 23, issue 15, pp. 1495-1496
    Olivier QUINET, Benoit CHAMPAGNE, Bernard KIRTMAN
14. 2001

    Analytical TDHF second derivatives of dynamic electronic polarizability with respect to nuclear coordinates: application to the dynamic ZPVA correction, in Journal of computational chemistry, volume 22, issue 16, pp. 1920-1932
    Olivier QUINET, Benoit CHAMPAGNE, Bernard KIRTMAN
15. 2001

    Time-dependent Hartree-Fock schemes for analytical evaluation of the Raman intensities, in Journal of chemical physics, volume 115, issue 14, pp. 6293-6299
    Olivier QUINET, Benoit CHAMPAGNE
16. 2001

    Sum-frequency generation first hyperpolarizability from time-dependent Hartree-Fock method, in International journal of quantum chemistry, volume 85, pp. 463-468
    Olivier QUINET, Benoit CHAMPAGNE
17. 2001

    Vibrational first hyperpolarizability of methane and its fluorinated analogs, in New trends in quantum systems in chemistry and physics. 1: Basic problems and model systems, pp. 375-392
    Olivier QUINET, Benoît CHAMPAGNE
18. 2001

    Vibrational first and second hyperpolarizability of H-CN, in Nonlinear optics for the information society, pp. 133-137
    Olivier QUINET, Benoît CHAMPAGNE
19. 2000

    Vibrational second hyperpolarizability of symmetrically substituted quadrupolar pi-conjugated systems, in Journal of optics. A: Pure and applied optics, volume 2, pp. 247-254
    Eric PERPÈTE, Olivier QUINET, Benoit CHAMPAGNE
20. 2000

    Hybridization Effect upon the Vibrational Second Hyperpolarizability : an ab initio Study of Acetylene, Ethylene, and Ethane, in Int. J. Quantum Chemistry, volume 80, pp. 871
    Olivier QUINET, Benoit CHAMPAGNE
21. 1998

    Vibrational second hyperpolarizability of CH4-nFn molecules with n=0-4, in Journal of chemical physics, volume 109, issue 24, pp. 10594-10602
    Olivier QUINET, Benoit CHAMPAGNE

PhD thesis

1. 2002

   Elaboration of quantum chemical procedures for determining mixed derivatives with respect to Cartesian coordinates and oscillating electric fields: application to vibrational spectroscopies and nonlinear optical properties
   Olivier QUINET

MS and BS

1. 2000

   Evaluation des hyperpolarisabilités vibrationnelles de molécules de petite taille
   Olivier QUINET
2. 1998

   Etude théorique des contributions harmoniques et anharmoniques de la deuxième hyperpolarisabilité vibrationnelle : application au tétrasilane et aux dérivés fluorés du méthane
   Olivier QUINET