A5101594417- Spectroscopy and Laser Applications
- Advanced Chemical Physics Studies
- Atmospheric Ozone and Climate
- Molecular Spectroscopy and Structure
- Spectroscopy and Quantum Chemical Studies
- Atmospheric and Environmental Gas Dynamics
- Laser Design and Applications
- Quantum, superfluid, helium dynamics
- Chemical Thermodynamics and Molecular Structure
- Molecular spectroscopy and chirality
- Inorganic Fluorides and Related Compounds
- Atomic and Molecular Physics
- Mass Spectrometry Techniques and Applications
- Atomic and Subatomic Physics Research
- Astrophysics and Star Formation Studies
- Atmospheric chemistry and aerosols
- Cold Atom Physics and Bose-Einstein Condensates
- Laser-Matter Interactions and Applications
- Photochemistry and Electron Transfer Studies
- Phase Equilibria and Thermodynamics
- Solid-state spectroscopy and crystallography
- Catalysis and Oxidation Reactions
- Molecular Junctions and Nanostructures
- Lanthanide and Transition Metal Complexes
- Gas Sensing Nanomaterials and Sensors
Université Libre de Bruxelles
2012-2024
Université de Montpellier
2011
Centre National de la Recherche Scientifique
2011
Institut Charles Gerhardt Montpellier
2011
University of Duisburg-Essen
2011
Istanbul Technical University
2011
Laboratoire de Chimie Physique
1991-1998
Université de Bourgogne
1998
Bowling Green State University
1997
University of Reading
1992
The equilibrium structure of acetylene (also named ethyne) has been reinvestigated to resolve the small discrepancies noted between different determinations. size system as well large amount available experimental data provides quite unique opportunity check magnitude and relevance various contributions verify accuracy results. With respect pure theoretical investigation, quantum-chemical calculations at coupled-cluster level have employed together with extrapolation basis set limit,...
The efficiency and insight of global, polyad-based modeling in overtone spectroscopy dynamics is demonstrated. Both vibration vibration–rotation polyads are considered. spectroscopic implications polyad Hamiltonians derive from their ability to account for the detailed line positions intensities spectral features unique predictive power. dynamical include classical bifurcations that lead birth new vibrational modes intramolecular vibrational–rotational energy redistribution over multiple...
Direct absorption and dispersed fluorescence (DF) spectra sample the 12C2H2 X̃ 1Σ+g potential energy surface via profoundly different zero-order bright states. Despite complementary nature of data sets, a polyad model based on approximate quantum numbers, Ns=v1+v2+v3, Nr=5v1+3v2+5v3+v4+v5, l=l4+l5, accounts for energies (±0.35 cm−1) relative intensities all transitions into pure bending levels (Ns=0) at Evib≤12 000 cm−1 Nr≤15, l=0 2. The parameters that define this are obtained by fitting 41...
The near infrared and visible absorption spectrum of nitrous oxide 14N216O has been recorded by Fourier transform spectroscopy, between 6500 11 000 cm−1, Intracavity Laser Absorption Spectroscopy, 700 15 cm−1. Nineteen new bands are observed and, altogether, 34 cold 10 hot rotationally analyzed. related upper term values, vibrational assignments, principal rotational constants, as well the relative band intensities quantitatively discussed in terms formation clusters, on basis effective...
Improved sets of data have been recorded and analyzed in order to study the bending rovibrational energy levels C2D2, regions ν5–ν4 difference band (FIR) ν5 fundamental (IR). A matrix model is setup deal with a Darling–Dennison coupling between as well usual l-type resonances. simultaneous fit new together earlier microwave measurements produces an extended set very accurate parameters, including for first time C2D2 s45 qkt.
We report the definition and refinement of a new first principles potential for acetylene dimer. The ab initio calculations were performed with DFT-SAPT combination symmetry-adapted intermolecular perturbation method density functional theory, fitted to model site-site form. Comparison calculated microwave spectrum experimental data revealed that barriers isomerization too low. This was refined by fitting parameters in order reproduce observed transitions, an excellent agreement within ~1...
A complete set of calculated vibration–rotation energies 12C2H2 (X˜1Σg+) is provided for all vibrational states up to 13 000 cm−1 and some at higher energies, with rotational (J) angular momentum (l) quantum numbers such that 0 ≤ J 100 |l| 20, respectively. The calculation performed using a global effective Hamiltonian related spectroscopic constants from the literature [B. Amyay et al., J. Mol. Spectrosc. 267, 80 (2011)], based on polyad model. numerical values matrix elements are also...
All known vibrational energies in 12C2H4([Xtilde]1 Ag ) are collected. A block-diagonalized matrix Hamiltonian is set up, combining a Dunham expansion with the 2/10,10, 11/2,12, and 5,5/9,9, 1,1/11,11,1,9/5,11 1,11/5,9 anharmonic resonances, normal modes numbered according to most usual conventions previous literature. step by fitting procedure applied. Vibrational constants obtained, assignments provided discussed. slightly modified ensemble of also produced taking care more extended...
We achieve a systematic modeling of all rovibrational levels in the 12C2H2 (X̃ 1Σ+g) molecule, which is tested up to near infrared range. It based on cluster picture, was demonstrated block diagonalize full vibrational energy matrix, and allow unraveling pattern 12C2H2, 12 000 cm−1 [see M. Abbouti Temsamani Herman, J. Chem. Phys. 102, 6371 (1995)]. Each those clusters, are called here V-clusters, made pure type diagonal off-diagonal matrix elements. That model extended take care rotational...
The absorption spectrum of 12C2H2 has been recorded using cavity ringdown spectroscopy and analyzed in the ranges 6000 − 6356 cm−1 6667−7015 cm−1. Fourteen new bands have identified additional J-lines were assigned 10 already known bands. These data, together with published vibration–rotation lines accessing vibrational states up to 8600 gathered a database. resulting set includes 12137 transitions involving 186 different k = l 4 + 5 sub-states, i angular momentum quantum number associated...
A high temperature source has been developed and coupled to a resolution Fourier transform spectrometer record emission spectra of acetylene around 3 μm up 1455 K under Doppler limited (0.015 cm−1). The ν3-ground state (GS) ν2+ν4+ν5 (Σu+ Δu)-GS bands 76 related hot bands, counting e f parities separately, are assigned using semiautomatic methods based on global model reproduce all vibration-rotation states. Significantly higher J-values than previously reported observed for 40 known...
We have performed the rovibrational analysis of absorption spectrum C212D2 between 5150 and 8000 cm−1, recorded by Fourier transform spectroscopy, 12 800 16 600 intracavity laser spectroscopy. Respectively 10 9 bands are reported for first time in each range. Improved or new parameters were obtained 34 vibrational levels altogether. The energies we obtained, together with those literature, taken into account to model energy pattern C212D2(X̃ 1Σg+). was successive steps, inferring suitable...