Search results for "Ionization."
showing 10 items of 1229 documents
A low-mass dark matter search using ionization signals in XENON100
2016
We perform a low-mass dark matter search using an exposure of 30\,kg$\times$yr with the XENON100 detector. By dropping the requirement of a scintillation signal and using only the ionization signal to determine the interaction energy, we lowered the energy threshold for detection to 0.7\,keV for nuclear recoils. No dark matter detection can be claimed because a complete background model cannot be constructed without a primary scintillation signal. Instead, we compute an upper limit on the WIMP-nucleon scattering cross section under the assumption that every event passing our selection criteria could be a signal event. Using an energy interval from 0.7\,keV to 9.1\,keV, we derive a limit on …
A simple scheme for the direct calculation of ionization potentials with coupled-cluster theory that exploits established excitation energy methods
1999
Vertical ionization potentials can be obtained from existing computer programs for the high-level treatment of excited states by simply including a continuum orbital in the basis set. Exploiting this feature easily allows final state energies for ionized states to be calculated at several previously untested levels of theory that go beyond the equation-of-motion coupled-cluster singles and doubles model. Values obtained for N2, CO, and F2 with the most theoretically complete approximations studied here (those based on the CCSDT-3 and CC3 parametrizations of the neutral ground state) are in excellent agreement with experiment when a large basis set is used.
Perturbative calculation of spin-orbit splittings using the equation-of-motion ionization-potential coupled-cluster ansatz.
2008
Spin-orbit splittings for (2)Pi states are calculated within coupled-cluster (CC) theory via first-order degenerate perturbation theory. Using the equation-of-motion CC variant for ionization potentials (EOMIP-CC), the two components of the considered (2)Pi state are treated in a balanced way by generating both radical states via annihilation of one electron out of the CC wave function of the corresponding anion. We report on the implementation of the described approach within the CC singles and doubles approximation. To ensure computational efficiency, an atomic mean-field approximation for the spin-orbit integrals is used, resulting in a formulation in terms of one-electron transition-den…
Impurity levels and nonlinear optical properties of doped BaTiO3 from extended cluster LDA calculations
1997
The electronic structures of some transition-metal ions doping the ferroelectric oxide BaTiO3 are calculated through the density functional theory framework (LCAO-LSD ADF method) on extended clusters [XO6Ba8Ti6] embedded in a punctual charge set depicting the crystalline environment. The transition ions X are Fen+(n = 2, 3, 4, 5), Ti3+, Nb4+, and Nb5+. Some related defects like Fe(SINGLE BOND)Vo, where Vo stands for a lacunar oxygen site, are also investigated through a similar process. The positions of impurity levels insides the O2p(SINGLE BOND)Ti3d band gap are obtained from eigenvalues and related optical transition or ionization energies are calculated using excited states. This allows…
Tetranitroresorcin[4]arene: synthesis and structure of a new stereoisomer
2009
The direct reaction between 2-nitroresorcinol and acetaldehyde in alkaline medium yields tetranitro-C1-resorcin[4]arene in a moderate 8.2% overall yield which was characterized by single crystal X-ray crystallography, 1H NMR spectroscopy and electrospray ionization mass spectrometry (ESI-MS). In solution and in the solid state, the product adopts a unique, thermally stable and unprecedented rcct-boat conformation.
[Ag67(SPhMe2)32(PPh3)8]3+: Synthesis, Total Structure, and Optical Properties of a Large Box-Shaped Silver Nanocluster
2016
Engineering the surface ligands of metal nanoparticles is critical in designing unique arrangements of metal atoms. Here, we report the synthesis and total structure determination of a large box-shaped Ag67 nanocluster (NC) protected by a mixed shell of thiolate (2,4-dimethylbenzenethiolate, SPhMe2) and phosphine (triphenylphosphine, PPh3) ligands. Single crystal X-ray diffraction (SCXRD) and electrospray ionization mass spectrometry (ESI-MS) revealed the cluster formula to be [Ag67(SPhMe2)32(PPh3)8]3+. The crystal structure shows an Ag23 metal core covered by a layer of Ag44S32P8 arranged in the shape of a box. The Ag23 core was formed through an unprecedented centered cuboctahedron, i.e.,…
From Hexaphenylbenzene to 1,2,3,4,5,6-Hexacyclohexylcyclohexane
2020
The hydrogenation of hexaphenylbenzene was studied, affording novel partially hydrogenated hexacyclohexylbenzene (HCB) as well as fully hydrogenated 1,2,3,4,5,6-hexacyclohexylcyclohexane (HCC) as an unprecedented “oligocyclohexyl” molecule. The reaction process was analyzed by mass spectrometry with atmospheric pressure chemical ionization and high-performance liquid chromatography. From a crude product mixture, two different crystals with flake- and block-shapes could be grown and analyzed by X-ray crystallography, revealing their structures as HCB and HCC. While a geared arrangement of cyclohexyl substitutes was found in HCB, two isomeric structures were identified in HCC crystal with cha…
Theoretical Determination of the Singlet → Singlet and Singlet → Triplet Electronic Spectra, Lowest Ionization Potentials, and Electron Affinity of C…
2003
The singlet → singlet and singlet → triplet electronic spectra of cycloocta-1,3,5,7-tetraene are studied using multiconfigurational second-order perturbation theory (CASPT2) and extended atomic natural orbitals (ANOs) basis sets. The observed dipole-allowed features at 4.43, 6.02, and 6.42 eV and the spin-forbidden singlet → triplet bands with maxima at 3.05, 4.05, and 4.84 eV (Frueholz, R. P.; Kuppermann, A. J. Chem. Phys. 1978, 69, 3614) are assigned as the transitions 1 1 A 1 → 1 1 A 2 , 1 1 A 1 → 2 1 B 2 (3p z ), 1 1 A 1 → 3 1 E, and 1 1 A 1 - 1 3 A 2 , 1 1 A 1 → 1 3 E, 1 1 A 1 → 1 3 B 1 , respectively. The lowest (3s) Rydberg singlet and triplet states are placed at 5.58 (2 1 A 1 ) and…
Two Remarkably Luminous Galaxy Candidates at z ≈ 10-12 Revealed by JWST
2022
The first few 100 Myr at z > 10 mark the last major uncharted epoch in the history of the universe, where only a single galaxy (GN-z11 at z ≈ 11) is currently spectroscopically confirmed. Here we present a search for luminous z > 10 galaxies with JWST/NIRCam photometry spanning ≈1–5 μm and covering 49 arcmin2 from the public JWST Early Release Science programs (CEERS and GLASS). Our most secure candidates are two MUV ≈ −21 systems: GLASS-z12 and GLASS-z10. These galaxies display abrupt ≳1.8 mag breaks in their spectral energy distributions (SEDs), consistent with complete absorption of flux bluewards of Lyα that is redshifted to =+z12.40.3 0.1and=+z10.40.5 0.4. Lower redshift interlopers su…
Gas cell studies of thorium using filament dispensers at IGISOL
2020
Abstract Filament-based dispensers of thorium have been investigated at the IGISOL facility, Jyvaskyla, for potential use as a thorium ion source for future collinear laser spectroscopy experiments. Several different filaments were manufactured in the Institute of Atomic and Subatomic Physics of TU Wien, with 232Th and 229Th prepared on tantalum substrates either by drying thorium nitrate solution or via molecular plating, while adding a layer of zirconium for oxide reduction. The filaments were characterized in a helium-filled gas cell by performing selective and efficient in-gas-cell resonance laser ionization and by analyzing the resulting ion beams by mass spectrometry. Additionally, th…