Search results for "atomic physics"
showing 10 items of 5530 documents
Energy loss and fluence dependency of swift‐ion‐induced hardening in LiF
2005
The depth profiles of the hardening effects of LiF irradiated with swift Au, Pb, Bi, Kr, Ni and S ions of MeV-GeV energy have been studied as a function of ion penetration depth. For all projectiles, the hardness increases scaling with the range of ions and depending on ion fluence and energy loss. Heavy ions (Au, Pb, Bi), for which the energy loss noticeably exceeds the threshold of about 10 keV/nm for severe track core damage, cause uniform increase of hardness in the entire irradiated layer. For irradiations with lighter S, Ni, Kr ions, the hardening displays strong depth dependence. Ion-induced hardening is related to pinning of dislocations by defect aggregates (possibly small Li collo…
Multistate active spaces from local CAS-SCF molecular orbitals: the photodissociation of HFCO as an example.
2005
A recently developed algorithm to generate localized molecular orbitals (LMO) is applied to the study of excited states along a photodissociation process. The LMOs allow for the selection of a consistent complete active space (CAS) for the simultaneous description of all the electronic states involved in a multistate process on the basis of simple chemical criteria. The local nature of the orbitals is used to label them in a unique way that does not depend on the molecular geometry. The selection of the electronic configurations of interest for the set of target states on only the basis of the dominant excitations required by the simplest configuration interaction (CI) descriptions for both…
Vertical spectrum of the C2H 2+ system. An open shell (SC)2-CAS-SDCI study
2003
The open shell (SC)(2)-CAS-SDCI method along with a basis set of atomic natural orbitals (ANO) has been applied for calculating the main ionization potentials of acetylene, as well as the manifold of excited states of the different symmetries up to 32 eV. In this method, the single and double excitations of a CAS space are generated and the corresponding CI matrix is corrected by means of the (SC)(2) procedure that cancels the size-extensivity error and adds some high order contributions. The mean absolute error for the outer-valence X (2)Pi(u)(1pi(u) (-1)), A (2)Sigma(g) (+)(3sigma(g) (-1)), and B (2)Sigma(u) (+)(2sigma(u) (-1)) states, and the inner-valence C (2)Sigma(g) (+)(2sigma(g) (-1…
CCSD-CTOCD static dipole shielding polarizability for quantification of the chiral NMR effects in oxaziridine derivatives
2014
Chiral discrimination by nuclear magnetic resonance (NMR) spectroscopy might be achieved through the pseudo-scalar derived from the dipole shielding polarizability tensor. Coupled Cluster Singles and Doubles-Quadratic Response (CCSD-QR) calculations inside the continuous translation of the origin of the current density formalism have been carried out to determine the effects of basis set, electron correlation, and gauge translation on the determination of this magnitude in oxaziridine derivatives. Inclusion of electronic correlation is needed for adequately describing the pseudo-scalar for the heavier nuclei, making CCSD a rigorous and affordable method to compute these high order propertie…
Comparison of electron density properties in frozen and relaxed electronic distributions.
2003
Two kinds of electron densities for several small molecules (H(2), FH, CH(3)CH(3), CH(3)NH(2), CH(3)OH, and CH(3)F) have been generated for a wide range of bond distances. The first one, as the sum of the electron density of the isolated fragments, and the second one by optimizing the electron density at each given geometrical disposition. A number of properties of this two electronic distributions have been compared (position of the bond critical points, electron density, Laplacian, curvatures, and local energies). The differences, associated to the bond formation, are found to be very important for most of the cases.
Pressure Dependence of Positron Annihilation in Si
1994
The pressure dependence of the electron-positron and the electron-electron momentum densities in silicon are studied. The observations that the electron-positron momentum density increases more rapidly with pressure than the electron-electron momentum density alone is explained in terms of increased positron penetration into the ion cores. The computational technique used here is based on the independent-particle model (IPM) coupled with the use of the electron pseudo-wave functions.
The partition sum of methane at high temperature
2008
11 pages, 4 Tables, 3 Figures Computer code on line at http://icb.u-bourgogne.fr/JSP/TIPS.jsp; International audience; The total internal partition function of methane is revisited to provide reliable values at high temperature. A multi-resolution approach is used to perform a direct summation over all the rovibrational energy levels up to the dissociation limit. A computer code is executable on line at the URL : http://icb.u-bourgogne.fr/JSP/TIPS.jsp to allow the calculation of the partition sum of methane at temperatures up to 3000 K. It also provides detailed information on the density of states in the relevant spectral ranges. The recommended values include uncertainty estimates. It is …
Laser-induced torques in metallic antiferromagnets
2021
We study the laser-induced torques in the antiferromagnet (AFM) Mn$_2$Au. We find that even linearly polarized light may induce laser-induced torques in Mn$_2$Au, i.e., the light does not have to be circularly polarized. The laser-induced torques in Mn$_2$Au are comparable in magnitude to those in the ferromagnets Fe, Co and FePt at optical frequencies. We also compute the laser-induced torques at terahertz (THz) frequencies and compare them to the spin-orbit torques (SOTs) excited by THz laser-pulses. We find the SOTs to be dominant at THz frequencies for the laser-field strengths used in experiments. Additionally, we show that the matrix elements of the spin-orbit interaction (SOI) can be…
Thermal Expansion in Small Metal Clusters and its Impact on the Electric Polarizability
2000
The thermal expansion coefficients of $\mathrm{Na}_{N}$ clusters with $8 \le N \le 40$ and $\mathrm{Al}_{7}$, $\mathrm{Al}_{13}^-$ and $\mathrm{Al}_{14}^-$ are obtained from {\it ab initio} Born-Oppenheimer LDA molecular dynamics. Thermal expansion of small metal clusters is considerably larger than that in the bulk and size-dependent. We demonstrate that the average static electric dipole polarizability of Na clusters depends linearly on the mean interatomic distance and only to a minor extent on the detailed ionic configuration when the overall shape of the electron density is enforced by electronic shell effects. The polarizability is thus a sensitive indicator for thermal expansion. We …
Spectroscopic parameters related to non bridging oxygen hole centers in amorphous-SiO2
2005
The relationship between the luminescence at 1.9 eV and the absorption bands at 2.0 eV and at 4.8 eV were investigated in a wide variety of synthetic silica samples exposed to different gamma- and beta-ray irradiation doses. We found that the intensities of these optical bands are linearly correlated in agreement with the model in which they are assigned to a single defect. This finding allows to determine spectroscopic parameters related to optical transitions efficiency: the oscillator strength of the 4.8 eV results ~200 times higher than that of the 2.0 eV; the 1.9 eV luminescence quantum yield under 4.8 eV excitation is lower (by a factor ~3) than that under 2.0 eV excitation. These res…