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- Vincent Liégeois, Kenneth Ruud, Benoît Champagne
- The Journal of chemical physics
- 2007

We present an analytical time-dependent Hartree-Fock algorithm for the calculation of the derivatives of the electric dipole-magnetic dipole polarizability with respect to atomic Cartesian coordinates. Combined with analogous procedures to determine the derivatives of the electric dipole-electric dipole and electric dipole-electric quadrupole… (More)

- Markus Reiher, Vincent Liégeois, Kenneth Ruud
- The journal of physical chemistry. A
- 2005

We present an extensive investigation of the dependence of the scattering intensity difference of right and left circularly polarized light observed in vibrational Raman optical activity (VROA) on the choice of basis set and exchange-correlation functional. These dependencies are investigated for five molecules for which accurate experimental data are… (More)

- Olivier Quinet, Vincent Liégeois, Benoît Champagne
- Journal of chemical theory and computation
- 2005

Analytical procedures based on the time-dependent Hartree-Fock (TDHF) scheme are elaborated to evaluate the frequency-dependent electric dipole-electric quadrupole polarizability and its derivatives with respect to atomic Cartesian coordinates. On one hand, the mixed second-order TDHF equations are solved iteratively to obtain the second-order derivatives… (More)

- Vincent Liégeois, Christoph R Jacob, Benoît Champagne, Markus Reiher
- The journal of physical chemistry. A
- 2010

In a previous study [Lamparska, E.; Liégeois, V.; Quinet, O.; Champagne, B. ChemPhysChem 2006, 7, 2366-2376], signatures associated to the helical structure of a small oligomer of a polypropylene chain were highlighted in the vibrational Raman optical activity (VROA) spectra. Nevertheless, it was difficult to pursue the analysis of longer chains. Indeed,… (More)

- Conrard Giresse Tetsassi Feugmo, Vincent Liégeois
- Chemphyschem : a European journal of chemical…
- 2013

Using density functional theory, we calculate the IR and Raman signatures of the thiophenol (TP) molecule adsorbed on gold clusters by mimicking the different types of adsorption sites, and we analyze these signatures by using advanced tools implemented into the pyvib2 program. First, we follow the evolution of the vibrational normal modes from the isolated… (More)

- Vincent Liégeois, Benoît Champagne, Paolo Lazzeretti
- The Journal of chemical physics
- 2008

Two molecular properties, the nuclear electromagnetic hypershielding (psi(gamma,alphabeta) ('I)) and the gradient of the electric dipole-magnetic dipole polarizability (nabla(Igamma)G(alphabeta) (')), have been calculated using the time-dependent Hartree-Fock method. Provided the Hellmann-Feynman theorem is satisfied, these quantities are equivalent and are… (More)

- Ewa Lamparska, Vincent Liégeois, Olivier Quinet, Benoît Champagne
- Chemphyschem : a European journal of chemical…
- 2006

Raman and vibrational Raman optical activity (VROA) spectra of helical conformers of polypropylene chains are simulated using ab initio methods to unravel the relationships between the vibrational signatures and the primary and secondary structures of the chains. For a polypropylene chain containing three units, conformational effects are shown to lead to… (More)

- Vincent Liégeois, Olivier Quinet, Benoît Champagne
- The Journal of chemical physics
- 2005

Using theoretical simulations based on Hartree-Fock and density-functional theory calculations, the simulated vibrational Raman optical activity spectra of helical conformers of heptasilane are shown to present signatures sensitive to the helicity. These signatures are associated with collective wagging, twisting, and rocking motions. These simulated… (More)

- Vincent Liégeois
- Chemphyschem : a European journal of chemical…
- 2009

The Raman polarized and vibrational Raman optical activity (VROA) backward spectra are simulated for a series of 2,2'-substituted 1,1'-binaphthyl compounds presenting a variety of torsion angles between the two naphthalene rings. The substitution prevents free rotation along this torsion angle and the chirality of these compounds is thus called… (More)

- Vincent Liégeois, Benoît Champagne
- Journal of Computational Chemistry
- 2009

Helicenes constitute a special class of molecules combining helical conformation with pi-electron delocalization. These confer to helicenes specific chirooptical properties. In this article, we investigate the vibrational signatures thanks to the simulation of vibrational Raman optical activity (VROA) spectra. For that, four representative helicenes:… (More)