Search results for "Shielding"

A low-level spectrometer with a planar low-energy HPGe: shielding arrangement tests and system performance for 210Pb determination in air filter samp…

2001

A system for low-energy photon spectrometry using a planar germanium detector with appropriate specifications is presented. A spectrometric background investigation has been carried out with various detector shielding arrangements. The characteristics of the system for measurements of 210Pb in air-particulate matter on filters have been determined.

Broad beam transmission data for the shielding of brachytherapy facilities

2008

On the convergence of zero-point vibrational corrections to nuclear shieldings and shielding anisotropies towards the complete basis set limit in wat…

2016

The method and basis set dependence of zero-point vibrational corrections (ZPVCs) to nuclear magnetic resonance shielding constants and anisotropies has been investigated using water as a test system. A systematic comparison has been made using the Hartree–Fock, second-order Møller–Plesset perturbation theory (MP2), coupled cluster singles and doubles (CCSD), coupled cluster singles and doubles with perturbative triples corrections (CCSD(T)) and Kohn–Sham density functional theory with the B3LYP exchange-correlation functional methods in combination with the second-order vibrational perturbation theory (VPT2) approach for the vibrational corrections. As basis sets, the correlation consisten…

Study of background characteristics of a low-level HPGe spectrometer with passive shielding in various configurations

1997

Abstract A low-background germanium spectrometer has been investigated with different combinations of shielding materials in two locations at ground level. In particular, seven shielding configurations have been tested in a room with thick walls and ceiling. The background components, peaks and continuum in the 50–2600 keV energy region, obtained in the several experimental conditions are reported and discussed.

Understanding the ring current effects on magnetic shielding of hydrogen and carbon nuclei in naphthalene and anthracene

2008

The local response to an external magnetic field normal to the molecular plane of naphthalene and anthracene was investigated via current density and magnetic shielding density maps. The Biot-Savart law shows that the deshielding caused by pi-ring currents in naphthalene is stronger for alpha- than for beta-protons due to geometrical factors. The shielding tensor of the carbon nuclei in both molecules is strongly anisotropic and its out-of-plane component determines the up-field chemical shift of (13)C in nuclear magnetic resonance spectra. The pi-ring currents flowing beyond the C-skeleton in front of a probe carbon nucleus, and on remote parts of the molecular perimeter, yield positive co…

Diatropicity of tetraazanaphthalenes

2006

Tetraazanaphthalenes are diatropic molecules, whose magnetic response to a magnetic field perpendicular to the molecular plane closely resembles that of naphthalene. The out-of-plane component of the magnetic susceptibility tensor and its strong anisotropy can be used as quantifiers of magnetic aromaticity. Maps showing streamlines and modulus of the current density field provide clear evidence for diatropicity of these systems. They also explain the strong anisotropy of carbon and nitrogen magnetic shielding, which is determined by the big out-of-plane component of the nuclear shielding tensor. The electronic ring currents observed in the map deshield the nuclei of ring hydrogens by enforc…

Stable radical anions generated from a porous perylenediimide metal-organic framework for boosting near-infrared photothermal conversion

2019

Radical anions of electron-deficient systems are widely used, but are easily reoxidized upon exposure to air. Therefore, the stabilization of radical anions under ambient conditions is of great significance, but still remains a scientific challenge. Herein, perylenediimide is employed to prepare a crystalline metal-organic framework for stabilizing radical anions without extensive chemical modification. The porous, three-dimensional framework of perylenediimide can trap electron donors such as amine vapors and produce radical anions in-situ through photo-induced electron transfer. The radical anions are protected against quenching by shielding effect in air and remain unobstructed in air fo…

Quantitative prediction of gas-phase F19 nuclear magnetic shielding constants

2008

Benchmark calculations of (19)F nuclear magnetic shielding constants are presented for a set of 28 molecules. Near-quantitative accuracy (ca. 2 ppm deviation from experiment) is achieved if (1) electron correlation is adequately treated by employing the coupled-cluster singles and doubles (CCSD) model augmented by a perturbative correction for triple excitations [CCSD(T)], (2) large (uncontracted) basis sets are used, (3) gauge-including atomic orbitals are used to ensure gauge-origin independence, (4) calculations are performed at accurate equilibrium geometries [obtained from CCSD(T)/cc-pVTZ calculations correlating all electrons], and (5) vibrational averaging and temperature corrections…

Effect of Process Parameters on the Joint Integrity in Friction Stir Welding of Ti-6Al-4V Lap Joints

2013

Friction Stir Welding (FSW) is a solid state welding process patented in 1991 by TWI; initially adopted to weld aluminum alloys, is now being successfully used also for magnesium alloys, copper and steels. The wide diffusion the process is having is due to the possibility to weld materials traditionally considered difficult to be welded or “unweldable” by traditional fusion welding processes due to peculiar thermal and chemical material properties. Additionally, the process allows welding a wide range of sheet thickness (up to 50mm) avoiding typical fusion welding processes defects, like cavities and porosities, with no shielding gas, filling material or joint preparation. Recently, researc…

33S hyperfine interactions in H2S and SO2 and revision of the sulfur nuclear magnetic shielding scale

2014

Using the Lamb-dip technique, the hyperfine structure in the rotational spectra of H2(33)S and (33)SO2 has been resolved and the corresponding parameters--that is, the sulfur quadrupole-coupling and spin-rotation tensors--were determined. The experimental parameters are in good agreement with results from high-level coupled-cluster calculations, provided that up to quadruple excitations are considered in the cluster operator, sufficiently large basis sets are used, and vibrational corrections are accounted for. The (33)S spin-rotation tensor for H2S has been used to establish a new sulfur nuclear magnetic shielding scale, combining the paramagnetic part of the shielding as obtained from the…