Search results for "atomic physics"
showing 10 items of 5530 documents
Dipole Moments and the Direction of the Transition Dipole Moment of Some Intramolecular Exciplexes
1988
The dipole moments of some intramolecular exciplex systems have been determined from the effect of an electric field on their fluorescence and are compared to those estimated from solvent shift measurements. The charge transfer between the donor and acceptor subunits is between 0.6 and 0.9 of a full charge transfer. The face-to-face type exciplexes show considerable deviations from the general behaviour what might be due to some admixture of locally excited configurations to the exciplex wave function, in this way reducing the dipole moment values and changing the direction of the transition dipole moment.
Dipole Moment Surface of the van der Waals Complex CH4–N2
2010
The interaction-induced dipole moment surface of the van der Waals CH(4)-N(2) complex has been calculated for a broad range of intermolecular separations R and configurations in the approximation of the rigid interacting molecules at the MP2 and CCSD(T) levels of theory using the correlation-consistent aug-cc-pVTZ basis set with the basis set superposition error correction. The simple model to account for the exchange effects in the range of small overlap of the electron shells of interacting molecules and the induction and dispersion interactions for large R has been suggested. This model allows describing the dipole moment of van der Waals complexes in analytical form both for large R, wh…
A comparison of excited state properties for iterative approximate triples linear response coupled cluster methods
2001
Abstract A computational study of the potential energy curves of the 1 Π state of BH, 1 Π state of CH + , 1 Σ u and 1 Π u states of C 2 , 1 Π state of CO, and 1 Π g and 1 Σ − u states of N 2 is carried out with the CC3 and CCSDT-3 corrections to EOMEE-CCSD. Good agreement in structure, vibrational frequencies, and excitation energies of these iterative triples-corrected methods with respect to experiment is found for most of these examples. However, deficiencies in the approximate treatment of triples is evident for BH and CH + .
Equation-of-motion coupled-cluster methods for ionized states with an approximate treatment of triple excitations.
2005
The accuracy of geometries and harmonic vibrational frequencies is evaluated for two equation-of-motion ionization potential coupled-cluster methods including CC3 and CCSDT-3 triples corrections. The first two Sigma states and first Pi state of the N2 +, CO+, CN, and BO diatomic radicals are studied. The calculations show a tendency for the CC3 variant to overestimate the bond lengths and to underestimate the vibrational frequencies, while the CCSDT-3 variant seems to be more reliable. It is also demonstrated that the accuracy of such methods is comparable to sophisticated traditional multireference approaches and the full configuration interaction method.
Relativistic coupled cluster calculations of the electronic structure of KrH+, XeH+ and RnH+
2012
Potential energy curves of NgH+ cations (Ng = Kr, Xe, Rn) were obtained by using four-component relativistic CCSD(T) coupled cluster calculations. Dissociation energies, equilibrium bond lengths, electronic properties, such as dipole moments and electric field gradients at the nuclei, and the related spectroscopic parameters of the electronic ground state have been determined. The results obtained for KrH+ and XeH+ are in good agreement with available experimental data, while those for RnH+ have been determined for the first time at this level of theory.
High-pressure x-ray absorption study of GaTe including polarization
2000
The evolution of the local structure in GaTe under pressure is studied by x-ray absorption spectroscopy experiments at the Ga K-edge (10.368 keV) on oriented single crystals. Taking advantage of the linearly polarized character of synchrotron radiation, the pressure evolution of both the Ga-Te and the in-plane Ga-Ga bond lengths could be determined, in spite of the small amplitude of the latter. Our measurements show that both distances are much less compressible than what could be inferred from the bulk compressibility, which evidences a strong variation of Ga-Ga-Te and Te-Ga-Te angles under pressure. The Te-Te intralayer distance perpendicular to the layers is observed to increase with in…
A neutron source for IGISOL-JYFLTRAP : Design and characterisation
2017
A white neutron source based on the Be(p, nx) reaction for fission studies at the IGISOL-JYFLTRAP facility has been designed and tested. 30MeV protons impinge on a 5mm thick water-cooled beryllium disc. The source was designed to produce at least 1012 fast neutrons/s on a secondary fission target, in order to reach competitive production rates of fission products far from the valley of stability. The Monte Carlo codes MCNPX and FLUKA were used in the design phase to simulate the neutron energy spectra. Two experiments to characterise the neutron field were performed: the first was carried out at The Svedberg Laboratory in Uppsala (SE), using an Extended-Range Bonner Sphere Spectrometer and …
Neutron fluence spectrometry using disk activation
2009
Abstract A simple and robust detector for spectrometry of environmental neutrons has been developed. The technique is based on neutron activation of a series of different metal disks followed by low-level gamma-ray spectrometry of the activated disks and subsequent neutron spectrum unfolding. The technique is similar to foil activation but here the applied neutron fluence rates are much lower than usually in the case of foil activation. The detector has been tested in quasi mono-energetic neutron fields with fluence rates in the order of 1000–10000 cm −2 s −1 , where the obtained spectra showed good agreement with spectra measured using a Bonner sphere spectrometer. The detector has also b…
New Measurements of the Beam Normal Spin Asymmetries at Large Backward Angles with Hydrogen and Deuterium Targets
2017
International audience; New measurements of the beam normal single spin asymmetry in the electron elastic and quasielastic scattering on the proton and deuteron, respectively, at large backward angles and at ⟨Q2⟩=0.22 (GeV/c)2 and ⟨Q2⟩=0.35 ( GeV/c)2 are reported. The experimentally observed asymmetries are compared with the theoretical calculation of Pasquini and Vanderhaeghen [Phys. Rev. C 70, 045206 (2004).PRVCAN0556-281310.1103/PhysRevC.70.045206]. The agreement of the measurements with the theoretical calculations shows a dominance of the inelastic intermediate excited states of the nucleon, πN and the Δ resonance. The measurements explore a new, important parameter region of the exc…
Evidence for long-lived, optically generated quenchers of excitons in single-walled carbon nanotubes.
2011
The nonlinear dependence of near-infrared photoluminescence (PL) emission on excitation intensity has been measured for individual nanotubes representing six different (n,m) species. Significant deviations from linearity are observed for intensities as low as ~100 W/cm(2), and an approximate inverse correlation is found between nonlinearity and PL action cross section (brightness). A model in which all PL nonlinearity arises from exciton-exciton annihilation is insufficient to account for the experimental data using realistic parameters. It is proposed that additional nonlinear quenching arises from photoinduced quenching states or species with longer lifetimes than emissive excitons. Evide…