Search results for "Physics::Chemical Physics"
showing 10 items of 517 documents
Tensorial development of the rovibronic Hamiltonian and transition moment operators for octahedral molecules
2001
Abstract We present a development of the Hamiltonian, dipole moment and polarizability operators of octahedral XY 6 molecules in a degenerate electronic state. These rovibronic operators are written with the aid of a tensorial formalism derived from the one already used in Dijon in the case of molecules in a non-degenerate electronic state. Electronic operators are defined from the group theory properties. Transition moment operators are introduced in order to consider rovibronic transitions. Spectrum simulations are made thanks to a new version of the HTDS sofware [J. Quant. Spectrosc. Radiat. Transfer 66 (2000) 16] used for the calculation of rovibrational spectra.
Ionization energy of gas phase protein cations and its dependence on charge state_and structure
2013
Ionization energy of gas phase protein cations and its dependence on charge state_and structure. Synchrotron SOLEIL Users Meeting
Modelling the effect of nuclear motion on the attosecond time-resolved photoelectron spectra of ethylene
2014
arXiv:1403.5408
Do Extremely Bent Allenes Exist?
2009
Bent allenes: Theoretical calculations show that extremely bent allenes, cyclic or acyclic, adopt a ground state that only bears a formal relationship to classical allenes. Consequently, five-membered ring allenes favor a carbene-like electronic structure and formally contain a trivalent carbon(II) center. peerReviewed
Restricted and complete-active-space multiconfiguration linear response calculations of the polarizability of formamide and urea
1991
Abstract Using the polarized basis sets of Sadlej, we have carried out multiconfiguration linear response (MCLR) calculations of static and dynamic polarizabilities of water, carbon dioxide, formamide and urea. It is found that the polarized basis sets give a good description of the polarizabilities. The uncorrelates (self-consistent field) polarizabilities are in general 10% or more lower than the experimental values. The correlation as introduced in the complete-active-space (CAS) and restricted-active-space (RAS) MCLR calculations recovers the major part of this deviation.
Tracer diffusion in polymer and organic liquids close to the glass transition studied by forced rayleigh scattering
2007
Translational diffusion coefficients D of photochronic dye molecules have been measured by forced Rayleigh scattering in polymer diluent systems at compositions from pure polymer to pure diluent. D could be measured down to below the glass transition temperature T g. In the pure diluent, D(T g) was found typically about two decades below that in the pure polymer but still far above the Stokes-Einstein prediction extrapolated from high temperatures. Some experimental results are in contrast with predictions from free-volume theory.
Positron Annihilation in Alkali Halides at Low Temperatures
1986
We report on low-temperature positron studies for pure, single crystals of the alkali halides KCl, NaCl and NaF. Strong temperature dependences are observed in the lifetime and angular correlation measurements in the temperature range 10–300 K. Delocalized para-positronium is observed at low temperatures in the three crystals. The broadening, with rising temperature, of the narrow peak in the angular correlation curve can be accounted for by the self-trapping model of positronium. The results are discussed in the light of this model, in terms of positronium localization at imperfections and in terms of positron interactions with imperfections created in the spur of the positron. The increas…
Vibronic structure in triatomic molecules : The hydrocarbon flame bands of the formyl radical (HCO). A theoretical study
1998
A theoretical study of the vibrational structure of the math 2A′ ground and math 2A′ excited states of the formyl radical, HCO, and its deuterated form, DCO, has been performed. The potential energy surfaces have been computed by means of a multiconfigurational perturbative method, CASPT2. The computed geometries and the harmonic and anharmonic frequencies are successfully compared to the available experimental information. The vibrational intensities of the transition math 2A′↔math 2A′ have been computed both for absorption and emission. The results lead to accurate determinations of several structural parameters and some reassignments of the vibrational transitions of the so-called hydroc…
Standard Definitions of Persistence Length Do Not Describe the Local “Intrinsic” Stiffness of Real Polymer Chains
2010
On the basis of extensive Monte Carlo simulations of lattice models for linear chains under good and Θ solvents conditions, and for bottle-brush polymers under good solvent conditions, different me...
Facile laser-assisted synthesis of inorganic nanoparticles covered by a carbon shell with tunable luminescence
2015
We report a one-step strategy at ambient conditions for the production of hybrid inorganic core–carbon shell nanoparticles by means of pulsed laser ablation of inorganic targets (LiNbO3, Au, and Si) in hydrocarbon liquids such as toluene and chloroform. The core of these spherical nanoparticles consists of the target material, whereas the shells are carbon structures (multilayer graphite-type carbon and amorphous carbon), which are formed due to the thermal decomposition of the organic liquid in contact with hot inorganic nanoparticles ejected from the bulk target. These carbon shells emit photoluminescence in the blue-green spectral region and the obtained luminescence, in which the lumine…