A5083768160- Advanced Chemical Physics Studies
- Spectroscopy and Quantum Chemical Studies
- Spectroscopy and Laser Applications
- Molecular Spectroscopy and Structure
- Solid-state spectroscopy and crystallography
- Atmospheric Ozone and Climate
- Machine Learning in Materials Science
- Inorganic Fluorides and Related Compounds
- Photochemistry and Electron Transfer Studies
- nanoparticles nucleation surface interactions
- Advanced Battery Materials and Technologies
- Nonlinear Optical Materials Research
- Inorganic Chemistry and Materials
- High-pressure geophysics and materials
- Chemical Synthesis and Analysis
- Hydrogen Storage and Materials
- Ammonia Synthesis and Nitrogen Reduction
- Quantum, superfluid, helium dynamics
- DNA and Nucleic Acid Chemistry
- Chemical Thermodynamics and Molecular Structure
- Advancements in Battery Materials
- Thermal and Kinetic Analysis
- Crystal Structures and Properties
- Crystallography and molecular interactions
- Atmospheric chemistry and aerosols
Institut des Sciences Analytiques et de Physico-Chimie pour l'Environnement et les Matériaux
2015-2025
Université de Pau et des Pays de l'Adour
2014-2025
Centre National de la Recherche Scientifique
2011-2024
Université de Rennes
2013
University of Geneva
2006-2010
Laboratoire de Chimie
2001-2007
Centre de Biologie Structurale
2003-2007
University of Naples Federico II
2004-2007
Laboratoire de Chimie Théorique
2003-2006
CRYSTAL is a periodic ab initio code that uses Gaussian-type basis set to express crystalline orbitals (i.e., Bloch functions). The use of atom-centered functions allows treating 3D (crystals), 2D (slabs), 1D (polymers), and 0D (molecules) systems on the same grounds. In turn, all-electron calculations are inherently permitted along with pseudopotential strategies. A variety density functionals implemented, including global range-separated hybrids various natures and, as an extreme case,...
The performances of the B3LYP density functional in computation harmonic and anharmonic frequencies were tested using 14 standard basis sets double triple zeta quality for a set semirigid molecules containing from 4 to 12 atoms. results is assessed by comparison with most reliable computations available literature. study reveals that relatively cheap 6-31+G(d,p) performs very good job frequency calculations anharmonicities are close agreement reference values irrespective used. On these...
A hybrid quartic force field with quadratic constants calculated at the CCSD(T)/cc-pVTZ level and cubic terms determined by a B3LYP/cc-pVTZ treatment is proposed to compute vibrational energy levels of acetonitrile from variational method. Fundamentals overtones in range 300-3200 cm(-1) are fair agreement 31 observed data, an absolute mean deviation less than 0.8%. These results allow us explain several Fermi resonances.
A global theoretical study of the (hyper)polarizabilities alkali doped Si(10) is presented and discussed. First, a detailed picture about low lying isomers Si(10)Li, Si(10)Na, Si(10)K, Si(10)Li(2), Si(10)Na(2), Si(10)K(2) has been obtained in manner. Then, microscopic first most stable configurations have determined by means ab initio methods high predictive capability such as those based on Møller-Plesset perturbation coupled cluster theory, paying extra attention to open shell mono-doped...
Two methods are implemented in the Crystal program for calculation of anharmonic vibrational states solids: self-consistent field (VSCF) and configuration-interaction (VCI). While former is a mean-field approach, where each mode interacts with average potential others, latter allows an explicit complete account mode-mode correlation. Both schemes based on representation adiabatic energy surface (PES) discussed Part I, PES expanded Taylor's series so as to include up cubic quartic terms. The...
A computational approach is presented to compute anharmonic vibrational states of solids from quantum-mechanical DFT calculations by taking into explicit account phonon-phonon couplings via the configuration interaction (VCI) method. The Born-Oppenheimer potential energy surface (PES) expanded in a Taylor's series terms harmonic normal coordinates, centered at equilibrium nuclear configuration, truncated quartic order, and contains one-mode, two-mode, three-mode interatomic force constants....
An automatic Born-Oppenheimer potential energy surface (PES) generation method AGAPES is presented designed for the calculation of vibrational spectra large rigid and semi-rigid polyatomic molecules within mid-infrared range. adaptive approach guided by information from intermediate calculations in connection with a multi-mode expansion PES internal valence coordinates used its versatility tested selection molecules: HNO, HClCO, formaldoxime. Significant computational savings are reported....
A large out-of-plane piezoelectricity can be induced in graphene by carbon substitution. Several simple substitutions are considered where C atoms replaced heavier group-IV elements (Si, Ge, and Sn). more complex functionalization (namely, pyrrolic N-doped graphene) is also investigated different functional groups, such as F, Cl, H3C, H2N, studied. Piezoelectric elastic response properties of all systems determined quantum mechanically at the ab initio level theory. rationalization physical...
We present the structural, magnetic, and vibrational properties of H2CN computed using a second-order perturbative approach in which equilibrium values harmonic frequencies evaluated at coupled-cluster level are combined with anharmonic averaging contributions obtained by hybrid Hartree–Fock/Kohn–Sham methods. Our computations lead to remarkably accurate results suggest some revision experimental assignments.
We present quantum mechanical (QM) vibrational computations beyond the harmonic approximation for an organic molecule that exhibits both torsional and NH2 out of plane type modes: glycine radical. The effective second order perturbative, variational variation–perturbation treatments—defined as static approaches—as well analysis from ab initio molecular dynamics trajectories at 300 K 600 were performed using B3LYP/6-31+G(d,p) description electronic structure. Theses schemes are compared in...
One single full dimensional valence coordinate HCOOH ground state potential energy surface accurate for both cis and trans conformers all levels up to 6000 cm−1 relative zero point has been generated at CCSD(T)-F12a/aug-cc-pVTZ level. The fundamentals a set of eigenfunctions complete about 3120 2660 trans- cis-HCOOH, respectively, have calculated assigned using the improved relaxation method Heidelberg multi-configuration time-dependent Hartree package an exact expression kinetic in...
Vibrational spectra of BH(4)(-) and its isotopic analogues in a crystalline environment alkali metals cations (K(+), Rb(+), Cs(+)) have been investigated beyond the harmonic approximation using variational approach supported by computations B3LYP type anharmonic force fields. From comparison observed simulated IR spectra, influence couplings on band position relative intensity allowed vibrational transitions is discussed. Here, effect induces blue shift about 50 100 cm(-1) respectively for...
Using an effective generation algorithm coupled with a PBE0/LANL2DZdp level of theory, 905 stable structures Sin (n=3,15) have been found. This global search minima exploration includes two original parts: the spheroidal generation, allowing rings, sphericals, m rings cylinders, and planar structures, raking optimization, which discards step by conformations that become physically unreasonable during optimization process. The 142 isomers lying below 1 eV are reported include 28 in...
The structural, electronic, energetic and vibrational spectroscopic (IR Raman) properties of the VN<sub>3</sub>H defect in diamond are investigated with quantum mechanical simulations.
published or not.The documents may come from teaching and research institutions in France abroad, public private centers.L'archive ouverte pluridisciplinaire HAL, est destinée au dépôt et à la diffusion de scientifiques niveau recherche, publiés ou non, émanant des établissements d'enseignement recherche français étrangers, laboratoires publics privés.Piezoelectric, elastic, structural dielectric properties of the Si 1-xGexO2 solid solution: A theoretical study
The vibrational eigenenergies of the deuterated forms formic acid (DCOOD, HCOOD, and DCOOH) have been computed using block-improved relaxation method, as implemented in Heidelberg multiconfiguration time-dependent Hartree package on a previously published potential energy surface [F. Richter P. Carbonnière, J. Chem. Phys. 148, 064303 (2018)] generated at CCSD(T)-F12a/aug-cc-pVTZ-F12 level theory. Fundamental, combination band, overtone transition frequencies trans isomer were up to ∼3000...