Search results for "Calculation"
showing 10 items of 594 documents
Improved calculations of beta decay backgrounds to new physics in liquid xenon detectors
2020
We present high-precision theoretical predictions for the electron energy spectra for the ground-state to ground-state $\beta$ decays of $^{214}$Pb, $^{212}$Pb, and $^{85}$Kr most relevant to the background of liquid xenon dark matter detectors. The effects of nuclear structure on the spectral shapes are taken into account using large-scale shell model calculations. Final spectra also include atomic screening and exchange effects. The impact of nuclear structure effects on the $^{214}$Pb and $^{212}$Pb spectra below $\approx100$ keV, pertinent for several searches for new physics, are found to be comparatively larger than those from the atomic effects alone. We find that the full calculatio…
Edge-stress -induced spontaneous twisting of graphene nanoribbons
2012
We present a continuum model for spontaneous twisting of graphene nanoribbons driven by compressive edge stresses. Based on a geometrically nonlinear theory of plates, we identify scaling laws for the dependence of twist angles on ribbon width. Strikingly, we find the existence of a critical width below which a ribbon will not undergo spontaneous twisting, preferring an in-plane stretching mode instead. The model predictions are shown to be in excellent qualitative and quantitative agreement with density-functional tight-binding simulations. More generally, our model provides a unifying picture of twisting in graphene nanoribbons with different edge orientations and chemical functionalizati…
Structure of superheavy nuclei along decay chains of element 115
2014
[Introduction] A recent high-resolution α , X -ray, and γ -ray coincidence-spectroscopy experiment offered the first glimpse of excitation schemes of isotopes along α -decay chains of Z = 115. To understand these observations and to make predictions about shell structure of superheavy nuclei below 288 115, we employ two complementary mean-field models: the self-consistent Skyrme energy density functional approach and the macroscopic-microscopic Nilsson model. We discuss the spectroscopic information carried by the new data. In particular, candidates for the experimentally observed E 1 transitions in 276 Mt are proposed. We find that the presence and nature of low-energy E 1 transitions in w…
Embedded-atom calculations of Auger and x-ray photoemission shifts for metallic elements
1982
Change in self-consistent-field energy density-functional calculations are reported for Auger and core-level binding-energy shifts in sp-bonded metals. The basic model, atom in jellium vacancy, gives good agreement with experiment, especially in the Auger case. The chemical and relaxation contributions to the shifts are discussed, and the extra-atomic response is analyzed in detail, both in position and energy space. The adequacy of the "excited-atom" approach to the energy shifts is discussed. Peer reviewed
Recent developments and applications of the chiral Brønsted acid catalyzed allylboration of carbonyl compounds
2018
The 50-year-old allylboration reaction has seen dramatic developments since the dawn of the new century after the first catalytic asymmetric versions came into play. In the past decade alone, several methodologies capable of achieving the desired homoallylic alcohols in over 90% ee have been developed. This review focuses on the chiral Brønsted acid catalyzed allylboration reaction, covering everything from the very first examples and precedents to modern day variations and applications.1 Introduction2 Early Developments3 Synthetic Applications4 Variants5 Computational Contribution6 Conclusions
A Tunable, Fullerene‐Based Molecular Amplifier for Vibrational Circular Dichroism
2019
Abstract Vibrational circular dichroism (VCD) studies are reported on a chiral compound in which a fullerene C60 moiety is used as an electron acceptor and local VCD amplifier for an alanine‐based peptide chain. Four redox states are investigated in this study, of which three are reduced species that possess low‐lying electronic states as confirmed by UV/Vis spectroelectrochemistry. VCD measurements in combination with (TD)DFT calculations are used to investigate (i) how the low‐lying electronic states of the reduced species modulate the amplification of VCD signals, (ii) how this amplification depends on the distance between oscillator and amplifier, and (iii) how the spatial extent of the…
The Large Hadron–Electron Collider at the HL-LHC
2021
The Large Hadron-Electron Collider (LHeC) is designed to move the field of deep inelastic scattering (DIS) to the energy and intensity frontier of particle physics. Exploiting energy-recovery technology, it collides a novel, intense electron beam with a proton or ion beam from the High-Luminosity Large Hadron Collider (HL-LHC). The accelerator and interaction region are designed for concurrent electron-proton and proton-proton operations. This report represents an update to the LHeC's conceptual design report (CDR), published in 2012. It comprises new results on the parton structure of the proton and heavier nuclei, QCD dynamics, and electroweak and top-quark physics. It is shown how the LH…
The Born–Oppenheimer equilibrium bond distance of GeO from millimetre- and submillimetre-wave spectra and quantum-chemical calculations
2014
The millimetre- and submillimetre-wave spectra of the five common isotopologues of (GeO)-O-16 in their electronic and vibrational ground state have been recorded in the spectral region 115-732GHz; for (GeO)-Ge-74-O-16, the rotational spectrum in the v = 1 state has been detected as well. Exploiting the high precision of the measurements, the Born-Oppenheimer breakdown parameter Delta(Ge)(01) could be determined from a Dunham analysis of the spectral data, whereas Delta(O)(01) was obtained from quantum-chemical calculations, because of the lack of high-precision measurements for the (GeO)-O-18 isotopologues. From the rotational equilibrium constant, the Born-Oppenheimer equilibrium distance …
Rotational spectrum of silyl chloride: hyperfine structure and equilibrium geometry
2012
The Lamb-dip technique was employed to record the rotational spectra of two isotopic species of silyl chloride, namely (28)SiH3Cl and (29)SiH3Cl, in order to investigate their hyperfine structure. High-accuracy quantum-chemical computations were employed to predict the hyperfine parameters involved and to support the experimental investigation. Analysis of the experimental spectra led to an improvement in the accuracy of the known spectroscopic constants as well as allowed us to determine additional spectroscopic parameters for the first time. Furthermore, the equilibrium structure of silyl chloride was reinvestigated using both theoretical and experimental data. The best theoretical and se…
First measurement of proton's charge form factor at very low $Q^2$ with initial state radiation
2017
We report on a new experimental method based on initial-state radiation (ISR) in e-p scattering, in which the radiative tail of the elastic e-p peak contains information on the proton charge form factor ($G_E^p$) at extremely small $Q^2$. The ISR technique was validated in a dedicated experiment using the spectrometers of the A1-Collaboration at the Mainz Microtron (MAMI). This provided first measurements of $G_E^p$ for $0.001\leq Q^2\leq 0.004 (GeV/c)^2$.