Search Results - "Bouteiller, Y."

Infrared spectra calculated by quantum chemistry with anharmonic corrections: Application to hydrogen-bonded complexes of nitric acid with various bases by Bouteiller, Y.

“…Hydrogen-bonded complexes N 2·HNO 3, OC·HNO 3 and H 2O·HNO 3 have been studied by means of quantum chemistry methods with electron correlation treatment at the…”
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The vibrational spectrum of the water dimer: Comparison between anharmonic ab initio calculations and neon matrix infrared data between 14,000 and 90cm−1 by Bouteiller, Y., Tremblay, B., Perchard, J.P.

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Rotational Isomerism of Ethanol and Matrix Isolation Infrared Spectroscopy by Coussan, S, Bouteiller, Y, Perchard, J. P, Zheng, W. Q

“…The vibrational spectrum of ethanol monomer trapped in argon and nitrogen matrices has been recorded in various conditions of temperature and irradiation. The…”
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Valence and Dipole Binding of Electrons to Uracil by Desfrançois, C, Periquet, V, Bouteiller, Y, Schermann, J. P

“…Rydberg electron attachment to gas-phase isolated uracil molecules and mixed uracil−argon clusters is examined in a crossing beam experiment. By means of…”
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Long-range electron binding to quadrupolar molecules by Desfrançois, C, Bouteiller, Y, Schermann, J P, Radisic, D, Stokes, S T, Bowen, K H, Hammer, N I, Compton, R N

“…An excess electron can be bound to a molecule in a very diffuse orbital as a result of the long-range contributions of the molecular electrostatic field…”
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Determination of vibrational parameters of methanol from matrix-isolation infrared spectroscopy and ab initio calculations. Part 1 – Spectral analysis in the domain 11000–200cm−1 by Perchard, J.P., Romain, F., Bouteiller, Y.

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The vibrational spectrum of (H 2O) 2: comparison between anharmonic ab initio calculations and neon matrix infrared data between 9000 and 90 cm −1 by Bouteiller, Y., Perchard, J.P.

“…From the spectrum of water (H 2 16O and H 2 18O) trapped in neon matrix recorded between 50 and 9000 cm −1 29 vibrational transitions from the ground state…”
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Matrix isolation infrared spectroscopy and DFT calculations of complexes between water and nitrogen by Coussan, S., Loutellier, A., Perchard, J.P., Racine, S., Bouteiller, Y.

“…The mid-infrared spectra of water–nitrogen mixtures in argon matrices have been investigated. Evidence for the existence of several (H 2O) m (N 2) n , or m: n,…”
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The water-methanol complexes. Matrix induced structural conversion of the 1-1 species by Bakkas, N., Bouteiller, Y., Loutellier, A., Perchard, J.P., Racine, S.

“…The infrared spectrum of the CH 3OH:H 2O heterodimer trapped in solid argon has been identified from experiments at low concentration in both dopants and by…”
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Are the modified hybrid functional predictions reliable for the PH3–HF hydrogen bonded system? by Alikhani, M.E, Bouteiller, Y, Silvi, B

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Infrared photoisomerization of the methanol dimer trapped in argon matrix: monochromatic irradiation experiments and DFT calculations by Coussan, S., Bouteiller, Y., Loutellier, A., Perchard, J.P., Racine, S., Peremans, A., Zheng, W.Q., Tadjeddine, A.

“…In a first part we propose an accurate assignment of the vibrational spectra of (CH 3OH) 2 and (CH 3 18OH) 2 trapped in argon at 7 K, which differentiates the…”
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Electronic and vibrational study of the Li 2CO complex using density functional theory by Alikhani, M.E., Bouteiller, Y.

“…The dilithium-carbonyl complex has been investigated using density functional theory. The binding energy, geometrical parameters and harmonic vibrational…”
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Methodological study of Becke3-LYP density functional adapted to the determination of accurate infrared signature for hydrogen-bonded complexes by Dkhissi, A., Alikhani, M.E., Bouteiller, Y.

“…The density functional theory is able to accurately reproduce the experimentally observed infrared shifts for donor or acceptor molecules involved in…”
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Influence of electron correlation effects on calculated properties and vibrational spectra of FF ⋯ NH3 and FCl ⋯ NH3 charge transfer complexes by Latajka, Z., Scheiner, S., Bouteiller, Y., Ratajczak, H.

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The vibrational spectrum of the water dimer: Comparison between anharmonic ab initio calculations and neon matrix infrared data between 14,000 and 90 cm −1 by Bouteiller, Y., Tremblay, B., Perchard, J.P.

“…The spectrum of the water dimer trapped in neon has been recorded and analysed up to 14,000 cm −1. [Display omitted] . ► Observation of the vibrational…”
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Identification of two quanta simultaneous vibrational transitions in the dimer water trapped in inert matrices by Tremblay, B., Bouteiller, Y., Perchard, J.P.

“…Simultaneous vibrational transitions of both proton donor and proton acceptor molecules of the water dimer trapped in Ne, Ar and N 2 matrices have been…”
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Determination of vibrational parameters of methanol from matrix-isolation infrared spectroscopy and ab initio calculations. Part 2 – Theoretical treatment including a perturbative approach of the resonances within the methyl group by Bouteiller, Y., Perchard, J.P.

“…Ab initio calculations of the potential energy surface of methanol have been developed for the determination of vibrational parameters and their comparison…”
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Determination of vibrational parameters of methanol from matrix-isolation infrared spectroscopy and ab initio calculations. Part 1 – Spectral analysis in the domain 11 000–200 cm −1 by Perchard, J.P., Romain, F., Bouteiller, Y.

“…Infrared spectra of three isotopic species of methanol ( 12CH 3 16OH, 13CH 3 16OH, 12CH 3 18OH) trapped in neon and nitrogen matrices have been recorded…”
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Structural model of CO dissociation on Pd particles by MIJOULE, C, BOUTEILLER, Y, MATOLIN, V, GILLET, E

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Theoretical electronic and vibrational study of AlCO and Al(CO) 2 using density functional theory by Pullumbi, P., Bouteiller, Y.

“…The AlCO molecule has been experimentally characterized as a strong complex with a large red-shift of the ν CO stretching mode. Post Hartree-Fock ab initio…”
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