Search results for "shielding"
showing 10 items of 118 documents
Perturbative treatment of triple excitations in coupled‐cluster calculations of nuclear magnetic shielding constants
1996
A theory for the calculation of nuclear magnetic shielding constants at the coupled‐cluster singles and doubles level augmented by a perturbative correction for connected triple excitations (CCSD(T)) has been developed and implemented. The approach, which is based on the gauge‐including atomic orbital (GIAO) ansatz, is illustrated by several numerical examples. These include a comparison of CCSD(T) and other highly correlated methods with full configuration interaction for the BH molecule, and a systematic comparison with experiment for HF, H2O,NH3, CH4, N2, CO, HCN, and F2. The results demonstrate the importance of triple excitations in establishing quantitative accuracy. Finally, the abil…
Analytic first and second derivatives for the CCSDT-n (n = 1–3) models: a first step towards the efficient calculation of CCSDT properties
2000
Analytic first and second derivatives of the energy are implemented for closed-shell systems described by the CCSDT-n (n=1, 1b, 2 and 3) and CC3 electron correlation models. A detailed discussion of the computational requirements of these calculations is given, along with diagrammatic formulas for all relevant quantities. The method is applied to calculate the nuclear magnetic shielding of H2O, CO and N2O and the structure and properties of propadienylidene.
Nuclear magnetic shielding constants in the CC2 model
1997
Abstract Test calculations of nuclear magnetic shielding constants in the CC2 model are performed using the gauge-including atomic orbital approach. Absolute shielding constants are reported for reprsentative first-row hydrides, a few multiply bonded molecules and some challenging cases. The performance of CC2 is analyzed by comparison with experimental data and results from calculations employing more sophisticated treatments of electron correlation. In most cases, CC2 shieldings and chemical shifts are close to those obtained at second-order perturbation theory, despite the fact that the CC2 model includes an approximate treatment of orbital relaxation effects at the correlated level.
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…
Quantitative prediction of gas-phase N15 and P31 nuclear magnetic shielding constants
2010
High-level ab initio benchmark calculations of the (15)N and (31)P NMR chemical shielding constants for a representative set of molecules are presented. The computations have been carried out at the Hartree-Fock self-consistent field (HF-SCF), density functional theory (DFT) (B-P86 and B3-LYP), second-order Moller-Plesset perturbation theory (MP2), coupled cluster singles and doubles (CCSD), and CCSD augmented by a perturbative treatment of triple excitations [CCSD(T)] level of theory using basis sets of triple zeta quality or better. The influence of the geometry, the treatment of electron correlation, as well as basis set and zero-point vibrational effects on the shielding constants are d…
Attenuation of low frequency magnetic fields produced by HV underground power cables
2015
High-voltage underground cable systems are becoming more common as the demand for electrical power within urban centers increase, also considering the difficulties in building new overhead power lines in the vicinity of city centers because of authorization issues. Therefore, interest towards the evaluation of magnetic fields produced by high-voltage power lines has been triggered during the last decade and concern about effects on human health of exposure to extra low frequency (ELF) magnetic fields due to power lines has been increasing as well. Hence, the evaluation of the magnetic field produced by underground power cables is important in order to develop methods for mitigating their in…
Ground-Fault Current Transfer at the Transition Station of a Combined Overhead-Cable Line. A Parametric Analysis
2007
When a substation is fed by a combined overhead-cable transmission line, a significant part of the ground fault current flows through the grounded cable sheaths and discharges into the earth at the transition station, where cables are connected to the overhead line. If the transition station is a dead-end steel pole structure, the local ground electrode, small and of high resistance, could be inadequate to maintain the ground potential rise within safety limits in case of a fault to ground at the receiving end substation. Based on a circuit model approach, the paper presents a parametric analysis of the fault current distribution between the faulted substation and the transition station, ta…
Test bench for coupling and shielding magnetic field
2016
This paper describes a test bench for training purposes, which uses a magnetic field generator to couple this magnetic field to a victim circuit. It can be very useful to test for magnetic susceptibility as well. The magnetic field generator consists of a board, which generates a variable current that flows into a printed circuit board with spiral tracks (noise generator). The victim circuit consists of a coaxial cable concentric with the spiral tracks and its generated magnetic field. The coaxial cable is part of a circuit which conducts a signal produced by a signal generator and a resistive load. In the paper three cases are studied. First, the transmitted signal from the signal generato…
Charge measurement using an array of Faraday’s Cups on a printed circuit board
2014
Abstract An absolute method of measuring charge is to use a Faraday Cup (FC) principle. This study relates to a novel method of measuring charge on a flat substrate, which is coated with charged powder particles. The substrate consists of an array of FC with different dimensions. The sensor is manufactured using flame-retardant printed circuit board (PCB) technology. The objective of this work is to reduce the charge sharing by developing a grounded shield cup around each conductive cup in the array and accordingly increase cup-to-ground capacitance. The results have confirmed that the improved well shielding would provide a more accurate quantitative charge measurement.
Impact of industrial environments on the PC-based measurements
2007
In the paper we present a simple and fast procedure to evaluate the impact of the electromagnetic disturbances, which can be present in the industrial locations, on the measurements performed by a generic PC-based measurement instrument. The method is conceived starting from the data obtained by subjecting the instruments to the disturbances prescribed by the IEC-61326 standard. The results show that, even under heavy disturbances, the common good practices of shielding and grounding allow a correct employment of this kind of instrumentation.