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General chemistry, physical chemistry, Chimie générale, chimie physique, Atomic molecular physics, Physique atomique et moléculaire, Condensed state physics, Physique de l'état condensé, Sciences exactes et technologie, Exact sciences and technology, Chimie, Chemistry, Chimie generale et chimie physique, General and physical chemistry, Physicochimie de surface, Surface physical chemistry, Couches langmuir blodgett, Langmuir blodgett films, Analyse surface, Surface analysis, Análisis superficie, Capteur chimique, Chemical sensor, Captador químico, Couche Langmuir, Langmuir layer, Capa Langmuir, Couche monomoléculaire, Monolayer, Capa monomolecular, Détection ion, Ion detection, Microcapteur, Microsensor, Microcaptador, Microscopie force atomique, Atomic force microscopy, Microscopía fuerza atómica, Spectre photoélectron RX, X-ray photoelectron spectra, Transistor effet champ, Field effect transistor, and Transistor efecto campo

X-ray photoelectron spectroscopy (XPS) and atomic force microscopy (AFM) have been used to investigate physicochemical properties of mixed Langmuir-films made of carboxylic ionophores and phospholipids. The selective monolayers were deposited onto semiconductor structures. Differences found in various experiments of friction force corresponded well with those found from XPS spectra. The cation detection by the monolayer was also proved by XPS studies and confirmed by significative sensitivities found with functionalised ion-sensitive field effect transistors (IS-EETs).

General chemistry, physical chemistry, Chimie générale, chimie physique, Atomic molecular physics, Physique atomique et moléculaire, Condensed state physics, Physique de l'état condensé, Sciences exactes et technologie, Exact sciences and technology, Physique, Physics, Etat condense: structure, proprietes mecaniques et thermiques, Condensed matter: structure, mechanical and thermal properties, Structure des liquides et des solides; cristallographie, Structure of solids and liquids; crystallography, Diffraction et diffusion de rayons x, X-ray diffraction and scattering, Spectroscopie d'absorption rx: exafs, nexafs, xanes, etc, X-ray absorption spectroscopy: exafs, nexafs, xanes, etc, Métal transition composé, Transition element compounds, Couche monomoléculaire, Monolayers, EXAFS, Interaction échange, Exchange interactions, Nickel hydroxyde, Nickel hydroxides, Propriété magnétique, Magnetic properties, Spectre RX, X-ray spectra, Spectre absorption, Absorption spectra, Structure fine, Fine structure, Structure moléculaire, Molecular structure, XANES, H Ni O, and Ni(OH)2

The local structure around Ni ion for Ni(OH)2 monolayer nanoeluster (Ni-MNC) was studied by Ni K-edge X-ray absorption fine-structure spectroscopy (XAFS), XAFS analyses were consistent with the monolayer formation of the nanoclusters. We found that the Ni-Ni distance in the monolayer plane exhibits a significant contraction compared to that in bulk Ni(OH)2, while the spacing between the Ni and O layers are rather expanded. Such a structural change is discussed in relation to the magnetic property of the Ni-MNC, which exhibits ferromagnetism below 10 K with a higher exchange interaction between the in-plane Ni atoms than that of the bulk Ni(OH)2.

General chemistry, physical chemistry, Chimie générale, chimie physique, Atomic molecular physics, Physique atomique et moléculaire, Condensed state physics, Physique de l'état condensé, Sciences exactes et technologie, Exact sciences and technology, Physique, Physics, Physique atomique et moleculaire, Atomic and molecular physics, Propriétés moléculaires et interactions avec les photons, Molecular properties and interactions with photons, Résonances multiples (incluant les processus de double résonance et de résonances d'ordre plus élevé telles la double résonance magnétique nucléaire, la double résonance élec, Multiple resonances (including double and higher-order resonance processes, such as double nuclear magnetic resonance, electron double resonance and microwave optical double resonance), Multiple resonances (including double and higher-order resonance processes, such as double nuclear magnetic resonance, electron double resonance, and microwave optical double resonance), Angle torsion, Twist angle, Angulo torsión, Echo spin, Spin echo, Etude expérimentale, Experimental study, Interaction dipolaire, Dipole interactions, Méthode double résonance, Double resonance methods, Peptide, Peptides, Spectre RPE, EPR spectra, Séquence impulsion, Pulse sequence, and Secuencia impulsos

C-H and N-H rotational-echo double-resonance (REDOR) NMR is developed for determining torsion angles in peptides. The distance between an X spin such as 13C or 15N and a proton is measured by evolving the proton magnetization under REDOR-recoupled X-H dipolar interaction. The proton of interest is selected through its directly bonded heteronuclear spin Y. The sidechain torsion angle X1is extracted from a 13Cβ-detected Hβ-N distance, while the backbone torsion angle Φ is extracted from an 15N-detected HN-C' distance. The approach is demonstrated on three model peptides with known crystal structures to illustrate its utility.

General chemistry, physical chemistry, Chimie générale, chimie physique, Atomic molecular physics, Physique atomique et moléculaire, Condensed state physics, Physique de l'état condensé, Sciences exactes et technologie, Exact sciences and technology, Physique, Physics, Domaines interdisciplinaires: science des materiaux; rheologie, Cross-disciplinary physics: materials science; rheology, Science des matériaux, Materials science, Nanomatériaux et nanostructures : fabrication et caractèrisation, Nanoscale materials and structures: fabrication and characterization, Nanotubes, Angle liaison, Bond angle, Etude théorique, Theoretical study, Longueur liaison, Bond lengths, Méthode fonctionnelle densité, Density functional method, Nanomatériau, Nanostructured materials, Nanotube, Nanotubes, Orbitale frontière, Frontier orbital, Orbital frontera, Semiconducteur élémentaire, Elemental semiconductors, Silicium, Silicon, Structure géométrique, Geometrical structure, Estructura geométrica, 8107D, and Si

Hypothetic silicon nanotubes are studied using density functional theory calculation based on B3LYP/6-31G(d). Two kinds of precise structures, including armchair and zigzag silicon nanotubes, are first obtained. The structural and electronic properties are discussed in detail. Our result also predicts that all the small diameter silicon nanotubes are metallic regardless of their chiralities. Compared with zigzag nanotubes, armchair nanotubes of silicon are the most reasonable structures due to the efficient overlapping of p orbitals and delocalized n bonds. With the development of chemical synthesis, armchair nanotubes are hopeful to be synthesized first in the future.

General chemistry, physical chemistry, Chimie générale, chimie physique, Atomic molecular physics, Physique atomique et moléculaire, Condensed state physics, Physique de l'état condensé, Sciences exactes et technologie, Exact sciences and technology, Physique, Physics, Physique atomique et moleculaire, Atomic and molecular physics, Propriétés moléculaires et interactions avec les photons, Molecular properties and interactions with photons, Résonance et relaxation nucléaires, Nuclear resonance and relaxation, Composé minéral, Inorganic compounds, Constante couplage spin spin, Spin spin coupling constant, Constante acoplamiento spin spin, Etat excité, Excited states, Etat triplet, Triplet state, Etude théorique, Theoretical study, Hydrogène Fluorure, Hydrogen Fluorides, Interaction contact Fermi, Fermi contact interaction, Interacción contacto Fermi, Molécule diatomique, Diatomic molecules, Spectrométrie RMN, NMR spectroscopy, F H, and HF

The Dirac vector model for the sign of the spin-spin coupling constant (J) between a pair of atoms states that one-bond coupling constants are positive, two-bond negative, three-bond positive, etc. However, this rule is often violated. In an attempt to understand the sign of J, we propose a new model, the Nuclear magnetic resonance triplet wavefunction model (NMRTWM) which is based on the phases of excited triplet state wavefunctions, and the response of magnetic nuclei to these phases. The model demonstrates that, (1) the excited states which contribute to the coupling constant do so in a regular manner: (2) the sign of an individual contribution is determined by the nodal character of the excited-state wavefunction and the response of the nuclei to the phases of this function; and (3) the sign of the total coupling constant is the result of competing positive and negative contributions from various states. NMRTWM provides a fundamental explanation for both the successes and failures of the Dirac vector model, and can be used to gain insight into some puzzling results for the orientation dependence of F-F coupling between two HF molecules.

General chemistry, physical chemistry, Chimie générale, chimie physique, Atomic molecular physics, Physique atomique et moléculaire, Condensed state physics, Physique de l'état condensé, Sciences exactes et technologie, Exact sciences and technology, Chimie, Chemistry, Chimie generale et chimie physique, General and physical chemistry, Etat colloïdal et états dispersés, Colloidal state and disperse state, Matériaux poreux, Porous materials, Diffusion translationnelle, Translational diffusion, Difusión translacional, Diffusivité, Diffusivity, Difusibilidad, Dimension pore, Pore size, Dimensión poro, Dynamique moléculaire, Molecular dynamics, Dinámica molecular, Eau, Water, Agua, Etude théorique, Theoretical study, Estudio teórico, Matériau poreux, Porous material, Material poroso, Méthode dynamique moléculaire, Molecular dynamics method, Método dinámico molecular, H O, H2O, and Nanoporosité

The molecular distribution and diffusion of water confined in hydrophobic nanopores were studied by molecular dynamics simulations (MD). We found these water molecules have some unusual behavior than that of the bulk. The density profiles are extremely inhomogeneous and some vacuums and clusters occur in small-size pores at lower density. The diffusivity in nanopores is much lower than that of the bulk, and it decreases as the pore width decreases. The diffusivity in channel parallel direction (Dx) are 4-10 times larger than that in channel perpendicular direction (Dy, Dz) at higher temperatures.

General chemistry, physical chemistry, Chimie générale, chimie physique, Atomic molecular physics, Physique atomique et moléculaire, Condensed state physics, Physique de l'état condensé, Sciences exactes et technologie, Exact sciences and technology, Physique, Physics, Domaines interdisciplinaires: science des materiaux; rheologie, Cross-disciplinary physics: materials science; rheology, Science des matériaux, Materials science, Diagrammes de phases et microstructures développées par solidification et par transformations de phases solide-solide, Phase diagrams and microstructures developed by solidification and solid-solid phase transformations, Solidification, Chimie, Chemistry, Chimie generale et chimie physique, General and physical chemistry, Thermodynamique chimique, Chemical thermodynamics, Propriétés thermodynamiques, Thermodynamic properties, Heat capacities and heats of phase transitions, Etude théorique, Theoretical study, Formation verre, Glass formation, Solidification, Transformation phase, Phase transformations, Viscosité, and Viscosity

A new approach for scaling the viscosities of glass forming liquids based on 'fragility' has been proposed. The required fragilities have been theoretically evaluated. The scaling function used here contains only fixed parameters. However, the collapse of viscosity data improves remarkably when both fragility and limiting high temperature viscosities are slightly adjusted. The physical significance of scaling viscosities using fragilities and the implied relation between activation barriers in the present approach and Adam-Gibbs entropy theory have also been discussed.

General chemistry, physical chemistry, Chimie générale, chimie physique, Atomic molecular physics, Physique atomique et moléculaire, Condensed state physics, Physique de l'état condensé, Sciences exactes et technologie, Exact sciences and technology, Physique, Physics, Physique atomique et moleculaire, Atomic and molecular physics, Propriétés moléculaires et interactions avec les photons, Molecular properties and interactions with photons, Spectres photoélectroniques, Photoelectron spectra, Calcul ab initio, Ab initio calculations, Composé minéral, Inorganic compounds, Durée vie, Lifetime, Eau, Water, Etat vibrationnel, Vibrational states, Etude théorique, Theoretical study, Facteur Franck Condon, Franck-Condon factors, Interaction configuration, Configuration interaction, Ionisation couche interne, Inner-shell ionization, Molécule triatomique, Triatomic molecule, Molécula triatómica, Méthode CI, CI method, Método CI, Spectre photoélectron, Photoelectron spectra, H O, and H2O

The O Is photoelectron spectrum of water was recorded with the resolution high enough to resolve the vibrational structure of the O ls-1 state and the lifetime width and the Franck-Condon (FC) factors were extracted. The experimental spectrum was reproduced well by the molecular ab initio calculations based on the symmetry adapted cluster-configuration interaction (SAC-CI) method. The vibrational structure was attributed mostly to the bending mode of the core-ionized molecule.

General chemistry, physical chemistry, Chimie générale, chimie physique, Atomic molecular physics, Physique atomique et moléculaire, Condensed state physics, Physique de l'état condensé, Sciences exactes et technologie, Exact sciences and technology, Physique, Physics, Etat condense: structure electronique, proprietes electriques, magnetiques et optiques, Condensed matter: electronic structure, electrical, magnetic, and optical properties, Emissions électronique et ionique; phénomènes d'impact, Electron and ion emission by liquids and solids; impact phenomena, Phénomènes d'impact (incluant les spectres d'électrons et la pulvérisation), Impact phenomena (including electron spectra and sputtering), Désorption stimulée par les photons et les électrons, Photon- and electron-stimulated desorption, Adsorbant métallique, Metallic adsorbent, Adsorbente metálico, Adsorbat organique, Organic adsorbate, Adsorbato orgánico, Benzène, Benzene, Chimisorption, Chemisorption, Désorption laser, Laser desorption, Desorción láser, Etat vibrationnel excité, Vibrationally excited state, Estado vibracional excitado, Etude théorique, Theoretical study, Platine, Platinum, Transition électronique, Electronic transition, Transición electrónica, and Pt

A new model for vibrationally assisted desorption induced by electronic transitions (DIET) is presented and applied to the laser-induced desorption of benzene from benzene multilayers on Pt{111}. A transient surface temperature rise initiated by laser pulse durations spanning the 150 fs to 200 ps time scale initially leads to vibrational excitation of chemisorbed benzene on Pt{11 1}. The remainder of the laser pulse then induces an electronic transition to an anti-bonding benzene-metal state from the vibrationally excited ground state. This opens up the possibility of photochemistry induced by low energy photons.

General chemistry, physical chemistry, Chimie générale, chimie physique, Atomic molecular physics, Physique atomique et moléculaire, Condensed state physics, Physique de l'état condensé, Sciences exactes et technologie, Exact sciences and technology, Physique, Physics, Physique atomique et moleculaire, Atomic and molecular physics, Propriétés moléculaires et interactions avec les photons, Molecular properties and interactions with photons, Spectres moléculaires, Molecular spectra, Spectres dans l'infrarouge, Infrared spectra, Spectres raman et rayleigh (y compris les phénomènes de diffusion correspondants), Raman and rayleigh spectra (including optical scattering), Raman and Rayleigh spectra (including optical scattering), Composé minéral, Inorganic compounds, Durée vie, Lifetime, Déplacement Stokes, Stokes shift, Desplazamiento Stokes, Eau, Water, Etat fondamental, Ground states, Etude expérimentale, Experimental study, Liaison hydrogène, Hydrogen bonds, Mode vibration, Vibrational modes, Molécule triatomique, Triatomic molecule, Molécula triatómica, Spectre IR, Infrared spectra, Spectre Raman, Raman spectra, Transition vibrationnelle, Vibrational transition, Transición vibracional, H O, and H2O

Spectral diffusion in the OH stretching (νOH) band of water is studied by ultrafast IR-Raman spectroscopy. The νOH transition consists of two overlapping inhomogeneously broadened subbands, a broader (∼500 cm ' ) redshifted band and a smaller, narrower (∼200 cm-1) blueshifted band. The blueshifted band, which shows less spectral diffusion, has a longer lifetime (0.75 vs 0.55 ps) and a smaller vibrational frequency blueshift from the ground state (65 vs 90 cm-1), is tentatively assigned to water molecules where one hydrogen atom has a broken hydrogen bond.

General chemistry, physical chemistry, Chimie générale, chimie physique, Atomic molecular physics, Physique atomique et moléculaire, Condensed state physics, Physique de l'état condensé, Sciences exactes et technologie, Exact sciences and technology, Physique, Physics, Physique atomique et moleculaire, Atomic and molecular physics, Propriétés moléculaires et interactions avec les photons, Molecular properties and interactions with photons, Spectres moléculaires, Molecular spectra, Spectres raman et rayleigh (y compris les phénomènes de diffusion correspondants), Raman and rayleigh spectra (including optical scattering), Raman and Rayleigh spectra (including optical scattering), Composé organique, Organic compounds, Composé phénylé, Phenyl compounds, Composé polyénique conjugué, Conjugated polyenic compound, Compuesto poliénico conjugado, Domaine temps fs, fs range, Durée vie, Lifetime, Etat électronique excité, Electronically excited state, Estado electrónico excitado, Etude expérimentale, Experimental study, Intensité intégrée, Integrated intensity, Intensidad integrada, Spectre Raman, Raman spectra, Spectrométrie résolution temporelle, Time resolved spectroscopy, Transition vibrationnelle, Vibrational transition, Transición vibracional, and Octatétraène(diphényl)

Femtosecond time-resolved stimulated Raman spectroscopy (FSRS) is used to study the vibrational structure and dynamics of the S2 state of diphenyloctatetraene. Strong vibrational features at 1184, 1259 and 1578 cm-1 whose linewidths are determined by the S2 electronic lifetime are observed at early times after photoexcitation at 397 nm. Kinetic analysis of the integrated Raman intensities as well as the transient absorption reveals an exponential decay of the S2 state on the order of 100 fs. These results demonstrate the ability of FSRS to study the vibrational structure of excited state and chemical reaction dynamics on the femtosecond timescale.

General chemistry, physical chemistry, Chimie générale, chimie physique, Atomic molecular physics, Physique atomique et moléculaire, Condensed state physics, Physique de l'état condensé, Sciences exactes et technologie, Exact sciences and technology, Physique, Physics, Physique atomique et moleculaire, Atomic and molecular physics, Propriétés moléculaires et interactions avec les photons, Molecular properties and interactions with photons, Interactions des photons avec les molécules, Photon interactions with molecules, Spectres diffus; prédissociation, photodissociation, Diffuse spectra; predissociation, photodissociation, CARS, Cyanogène Isocyanate, Cyanogen Isocyanates, Isocianato, Diffusion Raman, Raman scattering, Difusión Ramán, Irradiation UV, Ultraviolet irradiation, Irradiación UV, Mode vibration, Vibrational modes, Phase gazeuse, Gas phase, Photodissociation, Spectre UV visible, Ultraviolet visible spectrum, Espectro UV visible, Spectre absorption, Absorption spectra, Transition vibrationnelle, Vibrational transition, Transición vibracional, C N S, and NCNCS

The 266 nm pulsed laser photodissociation of cyanogen isothiocyanate (NCNCS) in a static cell was investigated leading to the detection of the gas phase Raman spectra of NCNCS and its photolysis product, isocyanogen (CNCN). The strongest Raman-active vibrational bands for both molecules were recorded using Coherent Anti-Stokes Raman Scattering (CARS) Spectroscopy around 5 μm. Direct C-S bond cleavage as a result of the photodissociation of NCNCS appears to be the most likely route for the generation of CNCN from NCNCS.

General chemistry, physical chemistry, Chimie générale, chimie physique, Atomic molecular physics, Physique atomique et moléculaire, Condensed state physics, Physique de l'état condensé, Sciences exactes et technologie, Exact sciences and technology, Physique, Physics, Physique atomique et moleculaire, Atomic and molecular physics, Structure électronique des atomes, des molécules et de leurs ions: théorie, Electronic structure of atoms, molecules and their ions: theory, Calculs et techniques mathématiques en physique atomique et moléculaire (sauf les calculs de corrélation électronique), Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations), Théorie de la fonctionnelle de densité, Density-functional theory, Propriétés moléculaires et interactions avec les photons, Molecular properties and interactions with photons, Spectres moléculaires, Molecular spectra, Spectres dans l'infrarouge, Infrared spectra, Spectres raman et rayleigh (y compris les phénomènes de diffusion correspondants), Raman and rayleigh spectra (including optical scattering), Raman and Rayleigh spectra (including optical scattering), Métal transition complexe, Transition element complexes, Complexe ammino, Ammines, Complexe cationique, Cationic complex, Complejo catiónico, Cuivre complexe, Copper complexes, Etude expérimentale, Experimental study, Etude théorique, Theoretical study, Méthode fonctionnelle densité, Density functional method, Phase solide, Solid phase, Spectre IR, Infrared spectra, Spectre Raman, Raman spectra, Structure moléculaire, Molecular structure, Transition vibrationnelle, Vibrational transition, and Transición vibracional

[Cu(NH3)5]2+ in the crystal lattice of [Cu(NH3)5](ClO4)2 form a trigonal bi-pyramid (D3h) andior a square-based pyramid (C4v), both with the rotating NH3. Both structures were adopted for the quantum chemical calculations for isolated [Cu(NH3)5]2+ vibrations, but because the rotation of NH3 was not possible to simulate the point symmetry was lowered to C3h and C1. The calculated energy of equilibrium geometry and vibrational infrared and Raman spectra for both models are practically identical. A dynamic transition is possible between both types of the cation structure. An agreement between the experimental and calculated spectra confirmed the appropriateness of the used models.

General chemistry, physical chemistry, Chimie générale, chimie physique, Atomic molecular physics, Physique atomique et moléculaire, Condensed state physics, Physique de l'état condensé, Sciences exactes et technologie, Exact sciences and technology, Physique, Physics, Physique atomique et moleculaire, Atomic and molecular physics, Propriétés moléculaires et interactions avec les photons, Molecular properties and interactions with photons, Spectres moléculaires, Molecular spectra, Spectres raman et rayleigh (y compris les phénomènes de diffusion correspondants), Raman and rayleigh spectra (including optical scattering), Raman and Rayleigh spectra (including optical scattering), Composé minéral, Inorganic compounds, Durée vie, Lifetime, Eau, Water, Etat fondamental, Ground states, Etude expérimentale, Experimental study, Mode vibration, Vibrational modes, Molécule triatomique, Triatomic molecule, Molécula triatómica, Raie Stokes, Stokes lines, Raie antistokes, Antistokes lines, Relaxation vibrationnelle, Vibrational relaxation, Relajación vibracional, Rendement quantique, Quantum yield, Spectre Raman, Raman spectra, H O, and H2O

Vibrational energy relaxation (VR) of the OH stretch νOH and bend δH2O in water is studied by the mid-IR pump with anti-Stokes Raman probe technique. The broad νOH band in water consists of two inhomogeneously broadened subbands. VR in the larger red-shifted subband νROH, with T1 = 0.55 ps, is shown to occur by the mechanism νOH → δH2O (1/3) and νOH → ground state (2/3). VR in the smaller longer-lived blue-shifted subband νBOH, with T1 = 0.75 ps, occurs by the mechanism νOH → ground state. The bending fundamental δH2O decays directly to the ground state with T1 = 1.4 ps.

General chemistry, physical chemistry, Chimie générale, chimie physique, Atomic molecular physics, Physique atomique et moléculaire, Condensed state physics, Physique de l'état condensé, Sciences exactes et technologie, Exact sciences and technology, Physique, Physics, Physique atomique et moleculaire, Atomic and molecular physics, Propriétés moléculaires et interactions avec les photons, Molecular properties and interactions with photons, Propriétés des molécules et des ions moléculaires, Properties of molecules and molecular ions, Spectres de masse, Mass spectra, Calcul ab initio, Ab initio calculations, Cation organique, Organic cation, Catión orgánico, Etude expérimentale, Experimental study, Etude théorique, Theoretical study, Ionisation 2 photons, Two photon ionization, Ionización 2 fotones, Photoionisation, Photoionization, Spectre masse temps vol, Time of flight mass spectra, Transition vibrationnelle, Vibrational transition, Transición vibracional, «p»-Xylène, Xylene-para, and 3315T

Mass-analyzed threshold ionization (MATI) spectroscopy and two-color resonant two-photon ionization method were used for the determination of the vibrational levels of the p-xylene cation. The MATI spectrum was recorded via the 00 vibrationless level of the S1state of p-xylene. The spectrum shows a rich structure and some vibrational frequencies of the cation are determined. The experimental findings are well supported by ab initio calculation.

General chemistry, physical chemistry, Chimie générale, chimie physique, Atomic molecular physics, Physique atomique et moléculaire, Condensed state physics, Physique de l'état condensé, Sciences exactes et technologie, Exact sciences and technology, Chimie, Chemistry, Chimie generale et chimie physique, General and physical chemistry, Electrochimie, Electrochemistry, Généralités, General, Electrochemistry and electrophoresis, Activité électrochimique, Electrochemical activity, Actividad electroquímica, Etude expérimentale, Experimental study, Estudio experimental, Oxydoréduction, Oxidation reduction, Oxidación reducción, Potassium ion, Potasio ion, Réaction électrochimique, Electrochemical reaction, Reacción electroquímica, Voltammétrie cyclique, Cyclic voltammetry, Voltametría cíclica, and Bleu Prusse

Phenomenological coefficient was used as a quantitative factor to examine cyclability of an electrochemical redox system. The insertion/extraction of potassium ions into/from solid film of Prussian blue (PB) was chosen as a typical example with a known electron-ion hopping mechanism. The phenomenological coefficient for the flux of counter ion (or equivalently electron) at various cycles were estimated based on an approach using different techniques, viz. cyclic voltammetry and simple conductivity measurement. The advantage of phenomenological coefficient in comparison with peak current for the investigation of cyclability of an electrochemical system was described.

General chemistry, physical chemistry, Chimie générale, chimie physique, Atomic molecular physics, Physique atomique et moléculaire, Condensed state physics, Physique de l'état condensé, Sciences exactes et technologie, Exact sciences and technology, Physique, Physics, Physique atomique et moleculaire, Atomic and molecular physics, Propriétés moléculaires et interactions avec les photons, Molecular properties and interactions with photons, Spectres moléculaires, Molecular spectra, Spectres dans l'ultraviolet lointain, Vacuum ultraviolet spectra, Composé aliphatique éthylénique, Ethylenic aliphatic compound, Compuesto alifático etilénico, Durée vie, Lifetime, Défaut quantique, Quantum defect, Defecto cuántico, Etat Rydberg, Rydberg states, Etat vibrationnel, Vibrational states, Etude expérimentale, Experimental study, Fluor composé organique, Organic fluorine compounds, Haute résolution, High-resolution methods, Photodissociation, Spectre UV extrême, Extreme ultraviolet spectra, Spectre absorption, Absorption spectra, and Propène(hexafluoro)

The high-resolution photoabsorption spectrum of hexafluoropropene is reported in the wavelength range 115-320 nm (10.8-3.9 eV). Assignments are proposed for the features observed. The photolysis rate and lifetime of the molecule in the atmosphere are modelled as a function of altitude and compared with previous calculations made considering hexafluoropropene reactions with OH radicals.

General chemistry, physical chemistry, Chimie générale, chimie physique, Atomic molecular physics, Physique atomique et moléculaire, Condensed state physics, Physique de l'état condensé, Sciences exactes et technologie, Exact sciences and technology, Physique, Physics, Generalites, General, Instruments, appareillage, composants et techniques communs à plusieurs branches de la physique et de l'astronomie, Instruments, apparatus, components and techniques common to several branches of physics and astronomy, Instrumentation, équipements et techniques en infrarouge, onde submillimétrique, hyperfréquence et radiofréquence, Infrared, submillimeter wave, microwave and radiowave instruments, equipment and techniques, Time-resolved optical spectroscopies and other ultrafast optical measurements in condensed matter, Détection hétérodyne, Heterodyne detection, Spectre IR, Infrared spectra, Spectre absorption, Absorption spectra, Spectrométrie 2 dimensions, Two-dimensional spectroscopy, Transition vibrationnelle, Vibrational transition, and Transición vibracional

Ultrafast infrared heterodyne detected vibrational stimulated echoes with full phase information are used to obtain the vibrational correlation spectrum from a mixture of metal-carbonyl compounds. The linear absorption spectrum displays four peaks in the carbonyl stretching region. In the absence of knowledge of the molecules that make up the mixture, the absorption spectrum could arise from four molecules that each produces a single peak to one molecule with four peaks. In contrast, the correlation spectrum displays four peaks on the diagonal and off-diagonal peaks that make it straightforward to determine which peaks belong to a particular molecule.

General chemistry, physical chemistry, Chimie générale, chimie physique, Atomic molecular physics, Physique atomique et moléculaire, Condensed state physics, Physique de l'état condensé, Sciences exactes et technologie, Exact sciences and technology, Physique, Physics, Physique atomique et moleculaire, Atomic and molecular physics, Structure électronique des atomes, des molécules et de leurs ions: théorie, Electronic structure of atoms, molecules and their ions: theory, Calculs et techniques mathématiques en physique atomique et moléculaire (sauf les calculs de corrélation électronique), Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations), Théorie des amas couplés, Coupled cluster theory, Angle liaison, Bond angle, Composé minéral, Inorganic compounds, Equation mouvement, Equations of motion, Etat fondamental, Ground states, Etude théorique, Theoretical study, Longueur liaison, Bond lengths, Molécule triatomique, Triatomic molecule, Molécula triatómica, Méthode Tamm Dancoff, Tamm-Dancoff method, Méthode amas couplé, Coupled cluster method, Método conglomerado acoplado, Ozone, Structure moléculaire, Molecular structure, Transition vibrationnelle, Vibrational transition, Transición vibracional, 3115D, and O3

Equation-of-motion coupled-cluster theory in a 2h and 3h-p-like TDA approach has been utilized to determine properties of the ground state of ozone (O3). Many of the values produced with this scheme are better than those obtained with other approaches with similar computational scaling properties.

General chemistry, physical chemistry, Chimie générale, chimie physique, Atomic molecular physics, Physique atomique et moléculaire, Condensed state physics, Physique de l'état condensé, Sciences exactes et technologie, Exact sciences and technology, Physique, Physics, Etat condense: structure electronique, proprietes electriques, magnetiques et optiques, Condensed matter: electronic structure, electrical, magnetic, and optical properties, Etats électroniques, Electron states, Polarons et interactions électron-phonon, Polarons and electron-phonon interactions, Propriétés optiques, spectroscopie et autres interactions de la matière condensée avec les particules et le rayonnement, Optical properties and condensed-matter spectroscopy and other interactions of matter with particles and radiation, Spectres dans le visible et l'ultraviolet, Visible and ultraviolet spectra, Absorption and reflection spectra: visible and ultraviolet, Composé quaternaire, Quaternary compounds, Couplage électron phonon, Electron-phonon coupling, Dépendance température, Temperature dependence, Etude expérimentale, Experimental study, Largeur raie, Line widths, Lithium fluorure, Lithium fluorides, Monocristal, Monocrystals, Potassium fluorure, Potassium fluorides, Samarium fluorure, Samarium fluorides, Spectre absorption, Absorption spectra, Spectre visible, Visible spectra, Spectre émission, Emission spectra, Transition vibronique, Vibronic transition, Transición vibrónica, F K Li Sm, and K5Li2SmF10

Unusually intense vibronic sidebands appear in the 4.2 K absorption spectra corresponding to transitions to sextet states 6FJ (J = 1/2-9/2) of Sm3+ in K5Li2SmF10 single crystal. R value defined as the ratio of integrated intensity of vibronic sideband and the integrated intensity of no-phonon lines has been estimated to be as high as 2.64 for the 6H5/2-6F7/2 transition. Contribution of vibronics to transitions to quartet states is negligible. Instead, the electron-phonon coupling induces strong thermal line broadening as evidenced by temperature dependence of line widths associated with the 4G5/2-6H5/2 transition, consistent with the electron-phonon coupling parameter α ∼ 500 cm-1.